2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone

C27H33N5O2 — CID 92786824

IUPAC2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)C1
InChIInChI=1S/C27H33N5O2/c1-20-15-21(2)17-31(16-20)26(33)18-29-11-13-30(14-12-29)27(34)22-7-9-23(10-8-22)32-19-28-24-5-3-4-6-25(24)32/h3-10,19-21H,11-18H2,1-2H3/t20-,21+
InChIKeyMCNHCDHHWXZUGG-OYRHEFFESA-N
MW459.59 g/mol
LogP3.29
Rot. Bonds4

About 2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone

2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 92786824) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID92786824
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)C1
InChIInChI=1S/C27H33N5O2/c1-20-15-21(2)17-31(16-20)26(33)18-29-11-13-30(14-12-29)27(34)22-7-9-23(10-8-22)32-19-28-24-5-3-4-6-25(24)32/h3-10,19-21H,11-18H2,1-2H3/t20-,21+
InChIKeyMCNHCDHHWXZUGG-OYRHEFFESA-N
XLogP3.29
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 17475824
[4-(benzimidazol-1-yl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 22109870
[4-(benzimidazol-1-yl)phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 41038540
2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 24572911
[4-(benzimidazol-1-yl)phenyl]-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55976869
2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257092
[4-(benzimidazol-1-yl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119488829
[4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 24620150
[4-(benzimidazol-1-yl)phenyl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17438768
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(benzimidazol-1-yl)phenyl]methanone
CID 40716447
[4-(benzimidazol-1-yl)phenyl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 71251911
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 51257114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone (CID 92786824) is 2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone is C[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)C1.
What is the InChIKey of 2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is MCNHCDHHWXZUGG-OYRHEFFESA-N. The full InChI is InChI=1S/C27H33N5O2/c1-20-15-21(2)17-31(16-20)26(33)18-29-11-13-30(14-12-29)27(34)22-7-9-23(10-8-22)32-19-28-24-5-3-4-6-25(24)32/h3-10,19-21H,11-18H2,1-2H3/t20-,21+.
What are the key properties of 2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 459.59 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 92786824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).