4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

C20H22N6OS — CID 71829366

IUPAC4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)c1nnc2ccccn12
InChIInChI=1S/C20H22N6OS/c1-13(2)12-15(18-24-23-16-8-4-5-11-26(16)18)22-19(27)17-14(3)21-20(28-17)25-9-6-7-10-25/h4-11,13,15H,12H2,1-3H3,(H,22,27)/t15-/m0/s1
InChIKeyMMBPJCDMTZDQLO-HNNXBMFYSA-N
MW394.50 g/mol
LogP3.80
Rot. Bonds6

About 4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 71829366) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
PubChem CID71829366
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)c1nnc2ccccn12
InChIInChI=1S/C20H22N6OS/c1-13(2)12-15(18-24-23-16-8-4-5-11-26(16)18)22-19(27)17-14(3)21-20(28-17)25-9-6-7-10-25/h4-11,13,15H,12H2,1-3H3,(H,22,27)/t15-/m0/s1
InChIKeyMMBPJCDMTZDQLO-HNNXBMFYSA-N
XLogP3.80
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide
CID 29136545
N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 99871117
(2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 45490970
3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide
CID 171132517
N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99870982
N,4-dimethyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53013907
N-[2-[[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 71827793
4-(1-methylindol-3-yl)-N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]butanamide
CID 124846200
2-(1H-indol-3-yl)-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide
CID 29139599
3-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thiophene-2-carboxamide
CID 26884680
N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 71828269
2-amino-4-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide
CID 43703576

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (CID 71829366) is 4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)c1nnc2ccccn12.
What is the InChIKey of 4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is MMBPJCDMTZDQLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-13(2)12-15(18-24-23-16-8-4-5-11-26(16)18)22-19(27)17-14(3)21-20(28-17)25-9-6-7-10-25/h4-11,13,15H,12H2,1-3H3,(H,22,27)/t15-/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71829366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).