N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H28N6O2S — CID 3245447

IUPACN-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1
InChIInChI=1S/C26H28N6O2S/c1-19(33)27-21-10-6-11-22(16-21)28-25(34)18-35-26-30-29-24(17-23-12-7-14-31(23)2)32(26)15-13-20-8-4-3-5-9-20/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyNBHASRHGZLNVFA-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.14
Rot. Bonds10

About N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3245447) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3245447
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC NameN-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1
InChIInChI=1S/C26H28N6O2S/c1-19(33)27-21-10-6-11-22(16-21)28-25(34)18-35-26-30-29-24(17-23-12-7-14-31(23)2)32(26)15-13-20-8-4-3-5-9-20/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyNBHASRHGZLNVFA-UHFFFAOYSA-N
XLogP4.14
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-propionamide
CID 3166942
N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
N-(2,5-Dimethylphenyl)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 663112
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(2,4-Dimethylphenyl)-2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5307604
N-(4-Fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 5307605
2-(5-Pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 856100
N-(3-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 863993
N-(2-Ethyl-phenyl)-2-(5-pyridin-3-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 864781
N-tert-butyl-2-{[4-ethyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1154989
N-cyclopentyl-2-(4-methyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))acetamide
CID 1154997

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3245447) is N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NBHASRHGZLNVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-19(33)27-21-10-6-11-22(16-21)28-25(34)18-35-26-30-29-24(17-23-12-7-14-31(23)2)32(26)15-13-20-8-4-3-5-9-20/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,27,33)(H,28,34).
What are the key properties of N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 488.62 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3245447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).