2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide

C22H32N4O2S — CID 25476542

IUPAC2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)CSc1nnc(-c2ccccc2OC)n1C1CCCCC1
InChIInChI=1S/C22H32N4O2S/c1-4-10-16(2)23-20(27)15-29-22-25-24-21(18-13-8-9-14-19(18)28-3)26(22)17-11-6-5-7-12-17/h8-9,13-14,16-17H,4-7,10-12,15H2,1-3H3,(H,23,27)/t16-/m1/s1
InChIKeyHLAXFIKLNGLZIK-MRXNPFEDSA-N
MW416.59 g/mol
LogP4.86
Rot. Bonds9

About 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide

2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide (PubChem CID 25476542) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
PubChem CID25476542
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)CSc1nnc(-c2ccccc2OC)n1C1CCCCC1
InChIInChI=1S/C22H32N4O2S/c1-4-10-16(2)23-20(27)15-29-22-25-24-21(18-13-8-9-14-19(18)28-3)26(22)17-11-6-5-7-12-17/h8-9,13-14,16-17H,4-7,10-12,15H2,1-3H3,(H,23,27)/t16-/m1/s1
InChIKeyHLAXFIKLNGLZIK-MRXNPFEDSA-N
XLogP4.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-[(2S)-butan-2-yl]-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2427737
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3336658
2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 18224821
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-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2623436
N-[(1S)-1-cyclopropylethyl]-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341394
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-heptan-2-ylacetamide
CID 55400077
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9268137
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821937
N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46829167
(2S)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 40956715
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 41188169

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide (CID 25476542) is 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide is CCC[C@@H](C)NC(=O)CSc1nnc(-c2ccccc2OC)n1C1CCCCC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide?
The InChIKey is HLAXFIKLNGLZIK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-4-10-16(2)23-20(27)15-29-22-25-24-21(18-13-8-9-14-19(18)28-3)26(22)17-11-6-5-7-12-17/h8-9,13-14,16-17H,4-7,10-12,15H2,1-3H3,(H,23,27)/t16-/m1/s1.
What are the key properties of 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide?
2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide has a molecular weight of 416.59 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide is sourced from PubChem (CID 25476542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).