2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide

C20H19N5O2S — CID 23830244

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
SMILESCCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C20H19N5O2S/c1-2-16(28-20-21-14-10-6-7-11-15(14)22-20)19(27)23-17-12-18(26)25(24-17)13-8-4-3-5-9-13/h3-12,16,24H,2H2,1H3,(H,21,22)(H,23,27)
InChIKeyRFJAKKQDRDEPED-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.55
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide (PubChem CID 23830244) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
PubChem CID23830244
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
SMILESCCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C20H19N5O2S/c1-2-16(28-20-21-14-10-6-7-11-15(14)22-20)19(27)23-17-12-18(26)25(24-17)13-8-4-3-5-9-13/h3-12,16,24H,2H2,1H3,(H,21,22)(H,23,27)
InChIKeyRFJAKKQDRDEPED-UHFFFAOYSA-N
XLogP3.55
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide
CID 23942332
2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 23772194
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 1160471
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
CID 23998212
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
CID 1260086
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686169
N-(2-ethylphenyl)-2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)butanamide
CID 6625456
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686122
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
CID 940896
2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide (CID 23830244) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide is CCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?
The InChIKey is RFJAKKQDRDEPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-2-16(28-20-21-14-10-6-7-11-15(14)22-20)19(27)23-17-12-18(26)25(24-17)13-8-4-3-5-9-13/h3-12,16,24H,2H2,1H3,(H,21,22)(H,23,27).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide has a molecular weight of 393.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide is sourced from PubChem (CID 23830244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).