N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide

C26H31N5O3S — CID 1156119

IUPACN-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CSc2nnc(-c3ccccc3)n2C)cc1
InChIInChI=1S/C26H31N5O3S/c1-30-25(19-9-5-3-6-10-19)28-29-26(30)35-18-24(33)31(21-13-15-22(34-2)16-14-21)17-23(32)27-20-11-7-4-8-12-20/h3,5-6,9-10,13-16,20H,4,7-8,11-12,17-18H2,1-2H3,(H,27,32)
InChIKeyXHHLFIBRRGVORQ-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.06
Rot. Bonds9

About N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide

N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide (PubChem CID 1156119) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
PubChem CID1156119
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
SMILESCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CSc2nnc(-c3ccccc3)n2C)cc1
InChIInChI=1S/C26H31N5O3S/c1-30-25(19-9-5-3-6-10-19)28-29-26(30)35-18-24(33)31(21-13-15-22(34-2)16-14-21)17-23(32)27-20-11-7-4-8-12-20/h3,5-6,9-10,13-16,20H,4,7-8,11-12,17-18H2,1-2H3,(H,27,32)
InChIKeyXHHLFIBRRGVORQ-UHFFFAOYSA-N
XLogP4.06
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide
CID 1156117
N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide
CID 3185273
N-(cyclohexylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7516156
N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 3181946
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2687171
N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7870006
N-cycloheptyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7278102
N-cyclopentyl-2-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307400
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 656377
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 98091759
3-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 51302944

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The IUPAC name of N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide (CID 1156119) is N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The canonical SMILES for N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide is COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CSc2nnc(-c3ccccc3)n2C)cc1.
What is the InChIKey of N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The InChIKey is XHHLFIBRRGVORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-30-25(19-9-5-3-6-10-19)28-29-26(30)35-18-24(33)31(21-13-15-22(34-2)16-14-21)17-23(32)27-20-11-7-4-8-12-20/h3,5-6,9-10,13-16,20H,4,7-8,11-12,17-18H2,1-2H3,(H,27,32).
What are the key properties of N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide has a molecular weight of 493.63 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide is sourced from PubChem (CID 1156119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).