(3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

C26H25N5O2 — CID 129459142

IUPAC(3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)CCn2cnc3ccccc32)[C@H]1Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C26H25N5O2/c32-25(11-14-30-18-29-22-5-1-2-6-23(22)30)31-15-13-28-26(33)24(31)16-19-7-9-20(10-8-19)21-4-3-12-27-17-21/h1-10,12,17-18,24H,11,13-16H2,(H,28,33)/t24-/m0/s1
InChIKeyWKLLJIMCJKHRKF-DEOSSOPVSA-N
MW439.52 g/mol
LogP3.06
Rot. Bonds6

About (3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

(3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 129459142) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID129459142
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name(3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)CCn2cnc3ccccc32)[C@H]1Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C26H25N5O2/c32-25(11-14-30-18-29-22-5-1-2-6-23(22)30)31-15-13-28-26(33)24(31)16-19-7-9-20(10-8-19)21-4-3-12-27-17-21/h1-10,12,17-18,24H,11,13-16H2,(H,28,33)/t24-/m0/s1
InChIKeyWKLLJIMCJKHRKF-DEOSSOPVSA-N
XLogP3.06
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,5-dimethyl-3-[3-oxo-3-[(2S)-3-oxo-2-[(4-phenylphenyl)methyl]piperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 95811682
(3S)-4-[(1-propylbenzimidazol-2-yl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 129453625
(3S)-4-[3-(4-chlorophenyl)propanoyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 125011929
4-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110075899
(3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95811827
4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250582
(3R)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812013
4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110088349
(3S)-4-[(3-fluorophenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124966343
(3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812166
(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
CID 125143869
3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride
CID 119057209

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 129459142) is (3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is O=C1NCCN(C(=O)CCn2cnc3ccccc32)[C@H]1Cc1ccc(-c2cccnc2)cc1.
What is the InChIKey of (3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is WKLLJIMCJKHRKF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N5O2/c32-25(11-14-30-18-29-22-5-1-2-6-23(22)30)31-15-13-28-26(33)24(31)16-19-7-9-20(10-8-19)21-4-3-12-27-17-21/h1-10,12,17-18,24H,11,13-16H2,(H,28,33)/t24-/m0/s1.
What are the key properties of (3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 439.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(benzimidazol-1-yl)propanoyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 129459142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).