5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one

C25H24ClN5O2 — CID 66755456

IUPAC5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one
SMILESO=C(C(Cc1ccccc1)n1c(=O)[nH]c2ccc(Cl)cc21)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H24ClN5O2/c26-19-6-7-21-22(17-19)31(25(33)28-21)23(16-18-4-2-1-3-5-18)24(32)30-14-12-29(13-15-30)20-8-10-27-11-9-20/h1-11,17,23H,12-16H2,(H,28,33)
InChIKeyBMTJVCCKCOCXGT-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.51
Rot. Bonds5

About 5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one

5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one (PubChem CID 66755456) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one
PubChem CID66755456
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one
SMILESO=C(C(Cc1ccccc1)n1c(=O)[nH]c2ccc(Cl)cc21)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H24ClN5O2/c26-19-6-7-21-22(17-19)31(25(33)28-21)23(16-18-4-2-1-3-5-18)24(32)30-14-12-29(13-15-30)20-8-10-27-11-9-20/h1-11,17,23H,12-16H2,(H,28,33)
InChIKeyBMTJVCCKCOCXGT-UHFFFAOYSA-N
XLogP3.51
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dichloro-3-[2-oxo-1-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 66755447
tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate
CID 174576833
N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 22945416
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 95395707
2-hydroxy-2-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 110879969
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenyl-2-pyrrol-1-ylpropan-1-one
CID 5307622
5-[4-[(2S)-2-amino-3-phenylpropanoyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 91828791
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 55413484
tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate
CID 66754935
2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)acetic acid
CID 10704472
7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid
CID 23047802
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112763066

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one?
The IUPAC name of 5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one (CID 66755456) is 5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one is O=C(C(Cc1ccccc1)n1c(=O)[nH]c2ccc(Cl)cc21)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one?
The InChIKey is BMTJVCCKCOCXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c26-19-6-7-21-22(17-19)31(25(33)28-21)23(16-18-4-2-1-3-5-18)24(32)30-14-12-29(13-15-30)20-8-10-27-11-9-20/h1-11,17,23H,12-16H2,(H,28,33).
What are the key properties of 5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one?
5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one has a molecular weight of 461.95 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[1-oxo-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66755456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).