2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C20H18ClN5O2S — CID 2087864

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18ClN5O2S/c1-12-18(19(28)26(25(12)2)14-6-4-3-5-7-14)24-17(27)11-29-20-22-15-9-8-13(21)10-16(15)23-20/h3-10H,11H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyUFENJWUAZNKEIP-UHFFFAOYSA-N
MW427.92 g/mol
LogP3.74
Rot. Bonds5

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 2087864) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID2087864
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18ClN5O2S/c1-12-18(19(28)26(25(12)2)14-6-4-3-5-7-14)24-17(27)11-29-20-22-15-9-8-13(21)10-16(15)23-20/h3-10H,11H2,1-2H3,(H,22,23)(H,24,27)
InChIKeyUFENJWUAZNKEIP-UHFFFAOYSA-N
XLogP3.74
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-(4-chlorophenyl)-
CID 218692
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentylacetamide
CID 2087499
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 5138165
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 1258994
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
CID 1050422
2-[(6-chloro-1H-benzimidazol-2-yl)thio]-N-phenethyl-acetamide
CID 2081872
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2105377
N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-2-[(6-methyl-1H-benzimidazol-2-yl)thio]acetamide
CID 2393143
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5029978
2-(5-Chloro-1H-benzoimidazol-2-ylsulfanyl)-N-(4-methyl-furazan-3-yl)-acetamide
CID 6461447
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[2-(methylthio)-1H-benzimidazol-1-yl]acetamide
CID 1515698
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2086135

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 2087864) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is UFENJWUAZNKEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-12-18(19(28)26(25(12)2)14-6-4-3-5-7-14)24-17(27)11-29-20-22-15-9-8-13(21)10-16(15)23-20/h3-10H,11H2,1-2H3,(H,22,23)(H,24,27).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 427.92 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 2087864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).