1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone

C22H23N3O2 — CID 97126619

IUPAC1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)c1
InChIInChI=1S/C22H23N3O2/c1-15(26)17-7-4-8-18(13-17)22(27)25-11-5-6-16(14-25)12-21-23-19-9-2-3-10-20(19)24-21/h2-4,7-10,13,16H,5-6,11-12,14H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyTXLXKEVPCVDTQI-INIZCTEOSA-N
MW361.45 g/mol
LogP3.86
Rot. Bonds4

About 1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone

1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone (PubChem CID 97126619) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
PubChem CID97126619
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)c1
InChIInChI=1S/C22H23N3O2/c1-15(26)17-7-4-8-18(13-17)22(27)25-11-5-6-16(14-25)12-21-23-19-9-2-3-10-20(19)24-21/h2-4,7-10,13,16H,5-6,11-12,14H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyTXLXKEVPCVDTQI-INIZCTEOSA-N
XLogP3.86
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone
CID 97150529
4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile
CID 97112186
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 95227399
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95219183
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 97145071
5-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91771611
[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
CID 70781186
[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 70720168
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97131598
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 70741520
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 97136974
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 96580580

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone (CID 97126619) is 1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone is CC(=O)c1cccc(C(=O)N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)c1.
What is the InChIKey of 1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone?
The InChIKey is TXLXKEVPCVDTQI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15(26)17-7-4-8-18(13-17)22(27)25-11-5-6-16(14-25)12-21-23-19-9-2-3-10-20(19)24-21/h2-4,7-10,13,16H,5-6,11-12,14H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone?
1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone has a molecular weight of 361.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 97126619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).