2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide

C24H24ClN7OS — CID 2087298

IUPAC2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl
InChIInChI=1S/C24H24ClN7OS/c1-16(2)24(3,14-26)28-22(33)13-34-23-30-29-21(32(23)19-10-6-4-8-17(19)25)12-31-15-27-18-9-5-7-11-20(18)31/h4-11,15-16H,12-13H2,1-3H3,(H,28,33)/t24-/m0/s1
InChIKeyGDTHWBPMVFMBIP-DEOSSOPVSA-N
MW494.02 g/mol
LogP4.47
Rot. Bonds8

About 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide

2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide (PubChem CID 2087298) has the molecular formula C24H24ClN7OS and a molecular weight of 494.02 g/mol. Its IUPAC name is 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
PubChem CID2087298
Molecular FormulaC24H24ClN7OS
Molecular Weight494.02 g/mol
Exact Mass493.15
IUPAC Name2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl
InChIInChI=1S/C24H24ClN7OS/c1-16(2)24(3,14-26)28-22(33)13-34-23-30-29-21(32(23)19-10-6-4-8-17(19)25)12-31-15-27-18-9-5-7-11-20(18)31/h4-11,15-16H,12-13H2,1-3H3,(H,28,33)/t24-/m0/s1
InChIKeyGDTHWBPMVFMBIP-DEOSSOPVSA-N
XLogP4.47
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide with MolForge

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Related Compounds

2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4878249
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 4840204
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 41184962
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4833593
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 25343817
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40569122
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2080823
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 3936640
N-(2-cyano-3-methylbutan-2-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 5114948
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2663098
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2103783
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2103784

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide (CID 2087298) is 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide is CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The InChIKey is GDTHWBPMVFMBIP-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24ClN7OS/c1-16(2)24(3,14-26)28-22(33)13-34-23-30-29-21(32(23)19-10-6-4-8-17(19)25)12-31-15-27-18-9-5-7-11-20(18)31/h4-11,15-16H,12-13H2,1-3H3,(H,28,33)/t24-/m0/s1.
What are the key properties of 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide has a molecular weight of 494.02 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 2087298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).