(3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide

C17H21N5O2S — CID 8582066

IUPAC(3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2nc(SCC(=O)N3CCC[C@H](C(N)=O)C3)n[nH]2)cc1
InChIInChI=1S/C17H21N5O2S/c1-11-4-6-12(7-5-11)16-19-17(21-20-16)25-10-14(23)22-8-2-3-13(9-22)15(18)24/h4-7,13H,2-3,8-10H2,1H3,(H2,18,24)(H,19,20,21)/t13-/m0/s1
InChIKeyIECKRXKAUASSLP-ZDUSSCGKSA-N
MW359.46 g/mol
LogP1.60
Rot. Bonds5

About (3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide

(3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide (PubChem CID 8582066) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is (3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
PubChem CID8582066
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name(3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2nc(SCC(=O)N3CCC[C@H](C(N)=O)C3)n[nH]2)cc1
InChIInChI=1S/C17H21N5O2S/c1-11-4-6-12(7-5-11)16-19-17(21-20-16)25-10-14(23)22-8-2-3-13(9-22)15(18)24/h4-7,13H,2-3,8-10H2,1H3,(H2,18,24)(H,19,20,21)/t13-/m0/s1
InChIKeyIECKRXKAUASSLP-ZDUSSCGKSA-N
XLogP1.60
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide 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

1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4786143
ethyl 1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7818661
1-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8571035
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4826240
(3S)-1-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8731392
1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 60705262
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8848575
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8582061
(3R)-1-[2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 8562723
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 95726233
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7896789
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17459105

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide (CID 8582066) is (3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide is Cc1ccc(-c2nc(SCC(=O)N3CCC[C@H](C(N)=O)C3)n[nH]2)cc1.
What is the InChIKey of (3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide?
The InChIKey is IECKRXKAUASSLP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-11-4-6-12(7-5-11)16-19-17(21-20-16)25-10-14(23)22-8-2-3-13(9-22)15(18)24/h4-7,13H,2-3,8-10H2,1H3,(H2,18,24)(H,19,20,21)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide?
(3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide has a molecular weight of 359.46 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 8582066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).