N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H24N6O2S — CID 31273615

IUPACN-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C18H24N6O2S/c1-12-6-3-4-8-14(12)20-17(26)21-15(25)11-27-18-23-22-16(24(18)2)13-7-5-9-19-10-13/h5,7,9-10,12,14H,3-4,6,8,11H2,1-2H3,(H2,20,21,25,26)/t12-,14+/m1/s1
InChIKeyJYPJTQZPMOVRPK-OCCSQVGLSA-N
MW388.50 g/mol
LogP2.37
Rot. Bonds5

About N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 31273615) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID31273615
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC NameN-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C18H24N6O2S/c1-12-6-3-4-8-14(12)20-17(26)21-15(25)11-27-18-23-22-16(24(18)2)13-7-5-9-19-10-13/h5,7,9-10,12,14H,3-4,6,8,11H2,1-2H3,(H2,20,21,25,26)/t12-,14+/m1/s1
InChIKeyJYPJTQZPMOVRPK-OCCSQVGLSA-N
XLogP2.37
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-cyclopentyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 860242
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1455909
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8917114
N-[(1R,2R)-2-methylcyclohexyl]-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28699178
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 41152183
N-[(2-methylcyclohexyl)carbamoyl]-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112787062
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11923208
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7443014
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11934792
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787455
N-cyclohexyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764038
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41075438

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 31273615) is N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nnc(-c2cccnc2)n1C.
What is the InChIKey of N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JYPJTQZPMOVRPK-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-12-6-3-4-8-14(12)20-17(26)21-15(25)11-27-18-23-22-16(24(18)2)13-7-5-9-19-10-13/h5,7,9-10,12,14H,3-4,6,8,11H2,1-2H3,(H2,20,21,25,26)/t12-,14+/m1/s1.
What are the key properties of N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 388.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 31273615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).