(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one

C21H24N4O — CID 97148028

IUPAC(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one
SMILESCCc1nc2ccccc2n1[C@@H](CC)C(=O)N1CC(c2cccnc2)C1
InChIInChI=1S/C21H24N4O/c1-3-18(25-19-10-6-5-9-17(19)23-20(25)4-2)21(26)24-13-16(14-24)15-8-7-11-22-12-15/h5-12,16,18H,3-4,13-14H2,1-2H3/t18-/m0/s1
InChIKeyBHDAZAUFLSVLSI-SFHVURJKSA-N
MW348.45 g/mol
LogP3.57
Rot. Bonds5

About (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one

(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one (PubChem CID 97148028) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one
PubChem CID97148028
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one
SMILESCCc1nc2ccccc2n1[C@@H](CC)C(=O)N1CC(c2cccnc2)C1
InChIInChI=1S/C21H24N4O/c1-3-18(25-19-10-6-5-9-17(19)23-20(25)4-2)21(26)24-13-16(14-24)15-8-7-11-22-12-15/h5-12,16,18H,3-4,13-14H2,1-2H3/t18-/m0/s1
InChIKeyBHDAZAUFLSVLSI-SFHVURJKSA-N
XLogP3.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-morpholin-4-ylazetidin-1-yl)butan-1-one
CID 97197905
ethyl 2-(2-ethylbenzimidazol-1-yl)pentanoate
CID 83038109
2-(2-ethylbenzimidazol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide
CID 72896685
2-naphthalen-2-yloxy-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 70777350
(2R)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(pyridin-3-ylmethyl)butanamide
CID 93301422
(2R)-2-(dimethylamino)-2-(2-methylphenyl)-1-(3-pyridin-3-ylazetidin-1-yl)ethanone
CID 97278574
(2S)-2-(2-ethylbenzimidazol-1-yl)propanamide
CID 94671511
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
ethyl 2-(2-propylbenzimidazol-1-yl)butanoate
CID 115970669
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide
CID 72875268
N-[4-[1-(3-methylpentanoyl)azetidin-3-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011322
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-N-methylbutanamide
CID 97203876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one (CID 97148028) is (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one is CCc1nc2ccccc2n1[C@@H](CC)C(=O)N1CC(c2cccnc2)C1.
What is the InChIKey of (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one?
The InChIKey is BHDAZAUFLSVLSI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O/c1-3-18(25-19-10-6-5-9-17(19)23-20(25)4-2)21(26)24-13-16(14-24)15-8-7-11-22-12-15/h5-12,16,18H,3-4,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one?
(2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one has a molecular weight of 348.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylbenzimidazol-1-yl)-1-(3-pyridin-3-ylazetidin-1-yl)butan-1-one is sourced from PubChem (CID 97148028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).