1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone

C24H24N4OS — CID 29458712

IUPAC1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C24H24N4OS/c29-23(27-16-15-20(26-27)18-9-3-1-4-10-18)17-30-24-25-21-13-7-8-14-22(21)28(24)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-17H2
InChIKeyLBPRSZYCOKWHPE-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.48
Rot. Bonds5

About 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone

1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 29458712) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
PubChem CID29458712
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C24H24N4OS/c29-23(27-16-15-20(26-27)18-9-3-1-4-10-18)17-30-24-25-21-13-7-8-14-22(21)28(24)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-17H2
InChIKeyLBPRSZYCOKWHPE-UHFFFAOYSA-N
XLogP4.48
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32932886
2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 31313586
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9269386
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7996295
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 17451432
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9360332
N-(3,5-dimethoxyphenyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide
CID 36765566
N-[(2-fluorophenyl)methyl]-N-methyl-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide
CID 34768786
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 51139394
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide
CID 40511112
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7625772
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]butanenitrile
CID 40718152

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone (CID 29458712) is 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone is O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is LBPRSZYCOKWHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c29-23(27-16-15-20(26-27)18-9-3-1-4-10-18)17-30-24-25-21-13-7-8-14-22(21)28(24)19-11-5-2-6-12-19/h1-6,9-12H,7-8,13-17H2.
What are the key properties of 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone?
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 416.55 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 29458712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).