2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole

C20H18N4S — CID 52810435

IUPAC2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole
SMILESc1ccc(-n2nc(CSc3nc4ccccc4[nH]3)c3c2CCC3)cc1
InChIInChI=1S/C20H18N4S/c1-2-7-14(8-3-1)24-19-12-6-9-15(19)18(23-24)13-25-20-21-16-10-4-5-11-17(16)22-20/h1-5,7-8,10-11H,6,9,12-13H2,(H,21,22)
InChIKeyLJFZFWFFAGLIKV-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.53
Rot. Bonds4

About 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole

2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole (PubChem CID 52810435) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole
PubChem CID52810435
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole
SMILESc1ccc(-n2nc(CSc3nc4ccccc4[nH]3)c3c2CCC3)cc1
InChIInChI=1S/C20H18N4S/c1-2-7-14(8-3-1)24-19-12-6-9-15(19)18(23-24)13-25-20-21-16-10-4-5-11-17(16)22-20/h1-5,7-8,10-11H,6,9,12-13H2,(H,21,22)
InChIKeyLJFZFWFFAGLIKV-UHFFFAOYSA-N
XLogP4.53
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-benzimidazol-2-ylsulfanylmethyl)-1-(2,4-dimethylphenyl)-4-phenylpyrazol-5-amine
CID 2405488
2-(1H-benzimidazol-2-ylsulfanylmethyl)pyridin-3-ol;dihydrochloride
CID 44662613
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
1-(4-fluorophenyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 60591961
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]methanol
CID 112630397
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide
CID 20997813
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]thiomorpholine-4-carboxamide
CID 71938738

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole (CID 52810435) is 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole is c1ccc(-n2nc(CSc3nc4ccccc4[nH]3)c3c2CCC3)cc1.
What is the InChIKey of 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is LJFZFWFFAGLIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-2-7-14(8-3-1)24-19-12-6-9-15(19)18(23-24)13-25-20-21-16-10-4-5-11-17(16)22-20/h1-5,7-8,10-11H,6,9,12-13H2,(H,21,22).
What are the key properties of 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole?
2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 346.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 52810435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).