N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide

C33H37N5O2S — CID 3185273

IUPACN-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide
SMILESCCc1ccccc1-n1c(SCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C33H37N5O2S/c1-3-25-12-10-11-17-29(25)38-32(26-13-6-4-7-14-26)35-36-33(38)41-23-31(40)37(28-20-18-24(2)19-21-28)22-30(39)34-27-15-8-5-9-16-27/h4,6-7,10-14,17-21,27H,3,5,8-9,15-16,22-23H2,1-2H3,(H,34,39)
InChIKeyXRFNVDMZKCDQQY-UHFFFAOYSA-N
MW567.76 g/mol
LogP6.38
Rot. Bonds10

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

N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide (PubChem CID 3185273) has the molecular formula C33H37N5O2S and a molecular weight of 567.76 g/mol. Its IUPAC name is N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide
PubChem CID3185273
Molecular FormulaC33H37N5O2S
Molecular Weight567.76 g/mol
Exact Mass567.27
IUPAC NameN-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide
SMILESCCc1ccccc1-n1c(SCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C33H37N5O2S/c1-3-25-12-10-11-17-29(25)38-32(26-13-6-4-7-14-26)35-36-33(38)41-23-31(40)37(28-20-18-24(2)19-21-28)22-30(39)34-27-15-8-5-9-16-27/h4,6-7,10-14,17-21,27H,3,5,8-9,15-16,22-23H2,1-2H3,(H,34,39)
InChIKeyXRFNVDMZKCDQQY-UHFFFAOYSA-N
XLogP6.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.76
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 1156119
N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35138305
N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-phenylacetamide
CID 4588687
N-cyclopentyl-2-[[4-(2-methoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395686
N-cyclohexyl-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3946606
N-cyclohexyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742454
N-cycloheptyl-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7566491
N-cyclopentyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2418029
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 40604888
N-cyclohexyl-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42730712
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2680807

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide?
The IUPAC name of N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide (CID 3185273) is N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide?
The canonical SMILES for N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide is CCc1ccccc1-n1c(SCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)cc2)nnc1-c1ccccc1.
What is the InChIKey of N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide?
The InChIKey is XRFNVDMZKCDQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2S/c1-3-25-12-10-11-17-29(25)38-32(26-13-6-4-7-14-26)35-36-33(38)41-23-31(40)37(28-20-18-24(2)19-21-28)22-30(39)34-27-15-8-5-9-16-27/h4,6-7,10-14,17-21,27H,3,5,8-9,15-16,22-23H2,1-2H3,(H,34,39).
What are the key properties of N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide?
N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide has a molecular weight of 567.76 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide is sourced from PubChem (CID 3185273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).