2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide

C25H30N6O3S — CID 23990381

IUPAC2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)NC2CCCCC2C)cc1
InChIInChI=1S/C25H30N6O3S/c1-17-5-3-4-6-21(17)28-22(32)15-31-25(29-24(30-31)18-11-13-26-14-12-18)35-16-23(33)27-19-7-9-20(34-2)10-8-19/h7-14,17,21H,3-6,15-16H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyGGWIYSOTORKFOE-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.77
Rot. Bonds9

About 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide

2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide (PubChem CID 23990381) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide
PubChem CID23990381
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)NC2CCCCC2C)cc1
InChIInChI=1S/C25H30N6O3S/c1-17-5-3-4-6-21(17)28-22(32)15-31-25(29-24(30-31)18-11-13-26-14-12-18)35-16-23(33)27-19-7-9-20(34-2)10-8-19/h7-14,17,21H,3-6,15-16H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyGGWIYSOTORKFOE-UHFFFAOYSA-N
XLogP3.77
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethoxyphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide
CID 3178016
2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 1375465
N-(2,3-dimethylphenyl)-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]acetamide
CID 1375473
N-(4-methoxyphenyl)-2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 40990220
N-(4-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532102
N-[4-[2-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]tetrazol-5-yl]phenyl]pyridine-4-carboxamide
CID 3213133
N-(4-methoxyphenyl)-4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]benzamide
CID 55345343
2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 3193379
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2524799
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2599271
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11918370

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide (CID 23990381) is 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)NC2CCCCC2C)cc1.
What is the InChIKey of 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide?
The InChIKey is GGWIYSOTORKFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-17-5-3-4-6-21(17)28-22(32)15-31-25(29-24(30-31)18-11-13-26-14-12-18)35-16-23(33)27-19-7-9-20(34-2)10-8-19/h7-14,17,21H,3-6,15-16H2,1-2H3,(H,27,33)(H,28,32).
What are the key properties of 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide?
2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide has a molecular weight of 494.62 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-pyridin-4-yl-1,2,4-triazol-1-yl]-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 23990381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).