[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone

C20H25N5O — CID 95219183

IUPAC[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)n(C)n1
InChIInChI=1S/C20H25N5O/c1-3-15-12-18(24(2)23-15)20(26)25-10-6-7-14(13-25)11-19-21-16-8-4-5-9-17(16)22-19/h4-5,8-9,12,14H,3,6-7,10-11,13H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyYZBFJRPKZURYRW-CQSZACIVSA-N
MW351.45 g/mol
LogP2.95
Rot. Bonds4

About [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone

[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (PubChem CID 95219183) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
PubChem CID95219183
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)n(C)n1
InChIInChI=1S/C20H25N5O/c1-3-15-12-18(24(2)23-15)20(26)25-10-6-7-14(13-25)11-19-21-16-8-4-5-9-17(16)22-19/h4-5,8-9,12,14H,3,6-7,10-11,13H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyYZBFJRPKZURYRW-CQSZACIVSA-N
XLogP2.95
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
CID 97126619
[(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]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 97145071
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97131598
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 97136974
4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile
CID 97112186
5-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91771611
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone
CID 97150529
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 70775945
[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
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97123728

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (CID 95219183) is [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)n(C)n1.
What is the InChIKey of [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is YZBFJRPKZURYRW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N5O/c1-3-15-12-18(24(2)23-15)20(26)25-10-6-7-14(13-25)11-19-21-16-8-4-5-9-17(16)22-19/h4-5,8-9,12,14H,3,6-7,10-11,13H2,1-2H3,(H,21,22)/t14-/m1/s1.
What are the key properties of [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 351.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 95219183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).