Metabolite M1

Name
M1
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 466.51
Monoisotopic: 466.131090998
Chemical Formula
C23H22N4O5S
InChI Key
KVILSXSOYQASOJ-UHFFFAOYSA-N
InChI
InChI=1S/C23H22N4O5S/c1-27(20-13-21(25-14-24-20)32-18-8-4-16(28)5-9-18)10-11-31-17-6-2-15(3-7-17)12-19-22(29)26-23(30)33-19/h2-9,13-14,19,28H,10-12H2,1H3,(H,26,29,30)
IUPAC Name
5-{[4-(2-{[6-(4-hydroxyphenoxy)pyrimidin-4-yl](methyl)amino}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione
SMILES
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC(OC2=CC=C(O)C=C2)=NC=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0032900000-fea3c4c41eec11853b1f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1091200000-78851ceffff3ad8b11df
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0049500000-150b649d1b94089b0b64
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-7544900000-08fc340246f967982752
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lj-0952200000-a78d55a3b9c6eac7fd6b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxu-3902100000-60df0c596593cb831503
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.41576
predicted
DeepCCS 1.0 (2019)
[M+H]+197.77376
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.8669
predicted
DeepCCS 1.0 (2019)
Wikipedia
M1
Predicted Properties
PropertyValueSource
Water Solubility0.0359 mg/mLALOGPS
logP3.5ALOGPS
logP4.16Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.61Chemaxon
pKa (Strongest Basic)3.96Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area113.88 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity125.15 m3·mol-1Chemaxon
Polarizability47.69 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon