N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide

C23H24N6O2S — CID 1429182

IUPACN-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
SMILESCc1ccccc1NC(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12
InChIInChI=1S/C23H24N6O2S/c1-16-8-2-3-9-17(16)24-20(30)15-32-23-26-25-22-28(14-21(31)27-12-6-7-13-27)18-10-4-5-11-19(18)29(22)23/h2-5,8-11H,6-7,12-15H2,1H3,(H,24,30)
InChIKeySZJXIGFUXGNIBR-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.35
Rot. Bonds6

About N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide

N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide (PubChem CID 1429182) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
PubChem CID1429182
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
SMILESCc1ccccc1NC(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12
InChIInChI=1S/C23H24N6O2S/c1-16-8-2-3-9-17(16)24-20(30)15-32-23-26-25-22-28(14-21(31)27-12-6-7-13-27)18-10-4-5-11-19(18)29(22)23/h2-5,8-11H,6-7,12-15H2,1H3,(H,24,30)
InChIKeySZJXIGFUXGNIBR-UHFFFAOYSA-N
XLogP3.35
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
CID 1429279
2-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3227125
N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 92898404
N-(2,4-dimethylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224679
N-(2-methylphenyl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902452
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 27917599
N-(2-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 9125389
2-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 1440636
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16512966
1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774541
N-cyclohexyl-2-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 3227120
2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3226382

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide (CID 1429182) is N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide is Cc1ccccc1NC(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12.
What is the InChIKey of N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The InChIKey is SZJXIGFUXGNIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-16-8-2-3-9-17(16)24-20(30)15-32-23-26-25-22-28(14-21(31)27-12-6-7-13-27)18-10-4-5-11-19(18)29(22)23/h2-5,8-11H,6-7,12-15H2,1H3,(H,24,30).
What are the key properties of N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 1429182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).