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

C25H30N4O2S — CID 41037394

IUPAC2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc([C@@H](NC(=O)CSc2nnc(C)n2C2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C25H30N4O2S/c1-18-27-28-25(29(18)21-11-7-4-8-12-21)32-17-23(30)26-24(19-9-5-3-6-10-19)20-13-15-22(31-2)16-14-20/h3,5-6,9-10,13-16,21,24H,4,7-8,11-12,17H2,1-2H3,(H,26,30)/t24-/m0/s1
InChIKeyWETSCKDPMJHNQI-DEOSSOPVSA-N
MW450.61 g/mol
LogP5.10
Rot. Bonds8

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

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide (PubChem CID 41037394) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
PubChem CID41037394
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc([C@@H](NC(=O)CSc2nnc(C)n2C2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C25H30N4O2S/c1-18-27-28-25(29(18)21-11-7-4-8-12-21)32-17-23(30)26-24(19-9-5-3-6-10-19)20-13-15-22(31-2)16-14-20/h3,5-6,9-10,13-16,21,24H,4,7-8,11-12,17H2,1-2H3,(H,26,30)/t24-/m0/s1
InChIKeyWETSCKDPMJHNQI-DEOSSOPVSA-N
XLogP5.10
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40891287
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 39967343
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7906271
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7416963
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8723611
N'-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4854920
N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2403269
2-cyclopentyl-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 18166406
N-[(2-chlorophenyl)methyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7042759
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 989356
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7558472

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide (CID 41037394) is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide is COc1ccc([C@@H](NC(=O)CSc2nnc(C)n2C2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide?
The InChIKey is WETSCKDPMJHNQI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-18-27-28-25(29(18)21-11-7-4-8-12-21)32-17-23(30)26-24(19-9-5-3-6-10-19)20-13-15-22(31-2)16-14-20/h3,5-6,9-10,13-16,21,24H,4,7-8,11-12,17H2,1-2H3,(H,26,30)/t24-/m0/s1.
What are the key properties of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide?
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide has a molecular weight of 450.61 g/mol, XLogP of 5.10, 8 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-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 41037394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).