(3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide

C17H23N5OS — CID 125136403

IUPAC(3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC[C@H](Cn3ccnn3)C2)c1C
InChIInChI=1S/C17H23N5OS/c1-13-15(6-3-7-16(13)24-2)19-17(23)21-9-4-5-14(11-21)12-22-10-8-18-20-22/h3,6-8,10,14H,4-5,9,11-12H2,1-2H3,(H,19,23)/t14-/m0/s1
InChIKeyCKUTWQJVKMQGKW-AWEZNQCLSA-N
MW345.47 g/mol
LogP3.25
Rot. Bonds4

About (3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide

(3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide (PubChem CID 125136403) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
PubChem CID125136403
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC[C@H](Cn3ccnn3)C2)c1C
InChIInChI=1S/C17H23N5OS/c1-13-15(6-3-7-16(13)24-2)19-17(23)21-9-4-5-14(11-21)12-22-10-8-18-20-22/h3,6-8,10,14H,4-5,9,11-12H2,1-2H3,(H,19,23)/t14-/m0/s1
InChIKeyCKUTWQJVKMQGKW-AWEZNQCLSA-N
XLogP3.25
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120873415
(3R)-3-(2-amino-2-oxoethyl)-N-(3-fluoro-2-methylphenyl)piperidine-1-carboxamide
CID 99715459
(4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 124881963
N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 138992521
ethyl N-[3-[(3-ethylpiperidine-1-carbonyl)amino]-2-methylphenyl]carbamate
CID 87044646
1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95125167
(3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98794285
(3R)-3-[(4-cyclopropyltriazol-1-yl)methyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 31017640
N-(2-propan-2-ylpyrazol-3-yl)-4-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 75388055
3-ethyl-N-(2-ethylphenyl)piperidine-1-carboxamide
CID 86987456
N-(2-bicyclo[2.2.2]oct-5-enylmethyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 128868999
2-[ethyl-[3-[[3-(triazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026126

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide (CID 125136403) is (3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide is CSc1cccc(NC(=O)N2CCC[C@H](Cn3ccnn3)C2)c1C.
What is the InChIKey of (3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide?
The InChIKey is CKUTWQJVKMQGKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13-15(6-3-7-16(13)24-2)19-17(23)21-9-4-5-14(11-21)12-22-10-8-18-20-22/h3,6-8,10,14H,4-5,9,11-12H2,1-2H3,(H,19,23)/t14-/m0/s1.
What are the key properties of (3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide?
(3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 125136403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).