[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone

C22H21N3O2 — CID 97150529

IUPAC[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone
SMILESO=C(c1ccc2occc2c1)N1CCC[C@@H](Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H21N3O2/c26-22(17-7-8-20-16(13-17)9-11-27-20)25-10-3-4-15(14-25)12-21-23-18-5-1-2-6-19(18)24-21/h1-2,5-9,11,13,15H,3-4,10,12,14H2,(H,23,24)/t15-/m0/s1
InChIKeyNQHWQAMYWORWKY-HNNXBMFYSA-N
MW359.43 g/mol
LogP4.40
Rot. Bonds3

About [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone

[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone (PubChem CID 97150529) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone
PubChem CID97150529
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone
SMILESO=C(c1ccc2occc2c1)N1CCC[C@@H](Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H21N3O2/c26-22(17-7-8-20-16(13-17)9-11-27-20)25-10-3-4-15(14-25)12-21-23-18-5-1-2-6-19(18)24-21/h1-2,5-9,11,13,15H,3-4,10,12,14H2,(H,23,24)/t15-/m0/s1
InChIKeyNQHWQAMYWORWKY-HNNXBMFYSA-N
XLogP4.40
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
CID 97126619
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]-(oxan-4-yl)methanone
CID 96580580
[(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
[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
5-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91771611
1-benzofuran-5-yl-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 97131515
[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
CID 70781186
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 97136974

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone?
The IUPAC name of [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone (CID 97150529) is [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone?
The canonical SMILES for [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone is O=C(c1ccc2occc2c1)N1CCC[C@@H](Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone?
The InChIKey is NQHWQAMYWORWKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-22(17-7-8-20-16(13-17)9-11-27-20)25-10-3-4-15(14-25)12-21-23-18-5-1-2-6-19(18)24-21/h1-2,5-9,11,13,15H,3-4,10,12,14H2,(H,23,24)/t15-/m0/s1.
What are the key properties of [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone?
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone has a molecular weight of 359.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone is sourced from PubChem (CID 97150529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).