(4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one

C18H19N5OS — CID 136820809

IUPAC(4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)c([C@@H]2CC(=O)Nc3snc(C)c32)cc1Cn1cncn1
InChIInChI=1S/C18H19N5OS/c1-10-4-11(2)14(5-13(10)7-23-9-19-8-20-23)15-6-16(24)21-18-17(15)12(3)22-25-18/h4-5,8-9,15H,6-7H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyMTELNJLYHGDMCY-HNNXBMFYSA-N
MW353.45 g/mol
LogP3.18
Rot. Bonds3

About (4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one

(4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one (PubChem CID 136820809) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is (4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one
PubChem CID136820809
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name(4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)c([C@@H]2CC(=O)Nc3snc(C)c32)cc1Cn1cncn1
InChIInChI=1S/C18H19N5OS/c1-10-4-11(2)14(5-13(10)7-23-9-19-8-20-23)15-6-16(24)21-18-17(15)12(3)22-25-18/h4-5,8-9,15H,6-7H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyMTELNJLYHGDMCY-HNNXBMFYSA-N
XLogP3.18
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

(4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
CID 95132979
(4R)-3-methyl-4-(7-methyl-2-oxo-1H-quinolin-3-yl)-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one
CID 136907573
4-(3-chloro-2-fluorophenyl)-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one
CID 135988405
(4R)-3-methyl-4-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one
CID 136820684
2-ethyl-4-(2,4,5-trimethylphenyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 169422316
3-[(1R)-1-[2-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]imidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136706846
methyl (2S,4R)-1-[[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-hydroxypiperidine-2-carboxylate
CID 133114014
N-ethyl-3-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3490704
(4S)-4-(1,5-dimethylpyrazol-4-yl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136699299
1-cyclopentyl-3-methyl-4-[2-(pyrazol-1-ylmethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 170503607
5-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-1-propyl-4H-imidazo[4,5-d]pyrazole
CID 135890708
(2R)-5-oxo-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 97079995

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one (CID 136820809) is (4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one is Cc1cc(C)c([C@@H]2CC(=O)Nc3snc(C)c32)cc1Cn1cncn1.
What is the InChIKey of (4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one?
The InChIKey is MTELNJLYHGDMCY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-10-4-11(2)14(5-13(10)7-23-9-19-8-20-23)15-6-16(24)21-18-17(15)12(3)22-25-18/h4-5,8-9,15H,6-7H2,1-3H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one?
(4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one has a molecular weight of 353.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-5,7-dihydro-4H-[1,2]thiazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136820809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).