2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide

C21H21N5O2S — CID 55567210

IUPAC2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-n2cncn2)cc1)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C21H21N5O2S/c27-20(25-11-3-4-12-25)13-29-19-6-2-1-5-18(19)21(28)24-16-7-9-17(10-8-16)26-15-22-14-23-26/h1-2,5-10,14-15H,3-4,11-13H2,(H,24,28)
InChIKeyZWURGAFABUIJND-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.23
Rot. Bonds6

About 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide

2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide (PubChem CID 55567210) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
PubChem CID55567210
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-n2cncn2)cc1)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C21H21N5O2S/c27-20(25-11-3-4-12-25)13-29-19-6-2-1-5-18(19)21(28)24-16-7-9-17(10-8-16)26-15-22-14-23-26/h1-2,5-10,14-15H,3-4,11-13H2,(H,24,28)
InChIKeyZWURGAFABUIJND-UHFFFAOYSA-N
XLogP3.23
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide with MolForge

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Related Compounds

N-(4-morpholin-4-ylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 5206302
N-(3-methylsulfanylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 39754583
N-(3-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 26086407
N-(3-chloro-4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 4781650
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 34440758
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 55566962
N-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 47100068
N-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 8714275
2-(phenoxymethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55566637
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775763
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
(2R)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]amino]propanoic acid
CID 119244244

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
The IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide (CID 55567210) is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
The canonical SMILES for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide is O=C(Nc1ccc(-n2cncn2)cc1)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
The InChIKey is ZWURGAFABUIJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-20(25-11-3-4-12-25)13-29-19-6-2-1-5-18(19)21(28)24-16-7-9-17(10-8-16)26-15-22-14-23-26/h1-2,5-10,14-15H,3-4,11-13H2,(H,24,28).
What are the key properties of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide has a molecular weight of 407.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 55567210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).