1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone

C26H24N4O2S — CID 60563349

IUPAC1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H24N4O2S/c31-25(20-11-12-22-23(17-20)28-18-27-22)29-13-15-30(16-14-29)26(32)24(19-7-3-1-4-8-19)33-21-9-5-2-6-10-21/h1-12,17-18,24H,13-16H2,(H,27,28)
InChIKeyGKKVDEMTFNSACX-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.38
Rot. Bonds5

About 1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone

1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone (PubChem CID 60563349) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
PubChem CID60563349
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H24N4O2S/c31-25(20-11-12-22-23(17-20)28-18-27-22)29-13-15-30(16-14-29)26(32)24(19-7-3-1-4-8-19)33-21-9-5-2-6-10-21/h1-12,17-18,24H,13-16H2,(H,27,28)
InChIKeyGKKVDEMTFNSACX-UHFFFAOYSA-N
XLogP4.38
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672466
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenylmethoxypropan-1-one
CID 60563326
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453817
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193
3H-benzimidazol-5-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56802688
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 126783994

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone (CID 60563349) is 1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone is O=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone?
The InChIKey is GKKVDEMTFNSACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c31-25(20-11-12-22-23(17-20)28-18-27-22)29-13-15-30(16-14-29)26(32)24(19-7-3-1-4-8-19)33-21-9-5-2-6-10-21/h1-12,17-18,24H,13-16H2,(H,27,28).
What are the key properties of 1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone?
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone has a molecular weight of 456.57 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone is sourced from PubChem (CID 60563349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).