N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H26N4OS — CID 9345462

IUPACN-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1ccc([C@@H](NC(=O)CSc2nncn2-c2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H26N4OS/c1-4-17-10-12-18(13-11-17)21(16(2)3)24-20(27)14-28-22-25-23-15-26(22)19-8-6-5-7-9-19/h5-13,15-16,21H,4,14H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyQZVXSEXKNPERKR-NRFANRHFSA-N
MW394.54 g/mol
LogP4.44
Rot. Bonds8

About N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9345462) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9345462
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1ccc([C@@H](NC(=O)CSc2nncn2-c2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H26N4OS/c1-4-17-10-12-18(13-11-17)21(16(2)3)24-20(27)14-28-22-25-23-15-26(22)19-8-6-5-7-9-19/h5-13,15-16,21H,4,14H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyQZVXSEXKNPERKR-NRFANRHFSA-N
XLogP4.44
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17484977
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25332013
N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46542441
N-[(1R)-1-naphthalen-1-ylethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345345
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8787045
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787049
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46672571
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43072644
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16529770
3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid
CID 119136976
methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 2477659

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9345462) is N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1ccc([C@@H](NC(=O)CSc2nncn2-c2ccccc2)C(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QZVXSEXKNPERKR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-4-17-10-12-18(13-11-17)21(16(2)3)24-20(27)14-28-22-25-23-15-26(22)19-8-6-5-7-9-19/h5-13,15-16,21H,4,14H2,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 394.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9345462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).