(2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

C22H22N6O2S — CID 92500896

IUPAC(2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCc1nc2ccccn2c(=O)c1Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2)n1C
InChIInChI=1S/C22H22N6O2S/c1-14-17(21(30)28-12-8-7-11-18(28)23-14)13-19-25-26-22(27(19)3)31-15(2)20(29)24-16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3,(H,24,29)/t15-/m0/s1
InChIKeyCVRKDLWNFPTGRR-HNNXBMFYSA-N
MW434.53 g/mol
LogP2.84
Rot. Bonds6

About (2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

(2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 92500896) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID92500896
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name(2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCc1nc2ccccn2c(=O)c1Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2)n1C
InChIInChI=1S/C22H22N6O2S/c1-14-17(21(30)28-12-8-7-11-18(28)23-14)13-19-25-26-22(27(19)3)31-15(2)20(29)24-16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3,(H,24,29)/t15-/m0/s1
InChIKeyCVRKDLWNFPTGRR-HNNXBMFYSA-N
XLogP2.84
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 20899107
N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20899123
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 16511417
N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 50751154
2-[[5-[(2,8-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 20899067
(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 41155612
(2S)-2-[[5-(2-anilino-2-oxoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 41008564
(2S)-N-(4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360180
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16608867
2-[[5-[(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 20899093
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 8601443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 92500896) is (2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is Cc1nc2ccccn2c(=O)c1Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2)n1C.
What is the InChIKey of (2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is CVRKDLWNFPTGRR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-14-17(21(30)28-12-8-7-11-18(28)23-14)13-19-25-26-22(27(19)3)31-15(2)20(29)24-16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3,(H,24,29)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
(2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 434.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 92500896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).