2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide

C24H28N4O2S — CID 16516619

IUPAC2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)C(Sc2nnc(C)n2C2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C24H28N4O2S/c1-17-26-27-24(28(17)20-13-7-4-8-14-20)31-22(18-10-5-3-6-11-18)23(29)25-19-12-9-15-21(16-19)30-2/h3,5-6,9-12,15-16,20,22H,4,7-8,13-14H2,1-2H3,(H,25,29)
InChIKeyMQHUOCGBQWRVIP-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.57
Rot. Bonds7

About 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide (PubChem CID 16516619) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
PubChem CID16516619
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)C(Sc2nnc(C)n2C2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C24H28N4O2S/c1-17-26-27-24(28(17)20-13-7-4-8-14-20)31-22(18-10-5-3-6-11-18)23(29)25-19-12-9-15-21(16-19)30-2/h3,5-6,9-12,15-16,20,22H,4,7-8,13-14H2,1-2H3,(H,25,29)
InChIKeyMQHUOCGBQWRVIP-UHFFFAOYSA-N
XLogP5.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide with MolForge

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Related Compounds

(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41102895
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 9272755
(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 40811042
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide
CID 41184018
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 16586277
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 8723048
N-(3-methoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 15945250
N-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 5110828
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4675162
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7416988
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41156113
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 16604123

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide (CID 16516619) is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide is COc1cccc(NC(=O)C(Sc2nnc(C)n2C2CCCCC2)c2ccccc2)c1.
What is the InChIKey of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The InChIKey is MQHUOCGBQWRVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-26-27-24(28(17)20-13-7-4-8-14-20)31-22(18-10-5-3-6-11-18)23(29)25-19-12-9-15-21(16-19)30-2/h3,5-6,9-12,15-16,20,22H,4,7-8,13-14H2,1-2H3,(H,25,29).
What are the key properties of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide has a molecular weight of 436.58 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 16516619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).