6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C21H20N4O3 — CID 124852211

IUPAC6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)cc2N1
InChIInChI=1S/C21H20N4O3/c26-19-12-28-18-9-8-13(11-16(18)22-19)21(27)25-10-4-3-7-17(25)20-23-14-5-1-2-6-15(14)24-20/h1-2,5-6,8-9,11,17H,3-4,7,10,12H2,(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyUKNCCQFSAZUECN-KRWDZBQOSA-N
MW376.42 g/mol
LogP3.26
Rot. Bonds2

About 6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 124852211) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID124852211
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)cc2N1
InChIInChI=1S/C21H20N4O3/c26-19-12-28-18-9-8-13(11-16(18)22-19)21(27)25-10-4-3-7-17(25)20-23-14-5-1-2-6-15(14)24-20/h1-2,5-6,8-9,11,17H,3-4,7,10,12H2,(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyUKNCCQFSAZUECN-KRWDZBQOSA-N
XLogP3.26
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 94485229
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 51270082
6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 154751685
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 97149553
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 119631026
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 51269960
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid
CID 157284577
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
CID 126425803
[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 126469939

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 124852211) is 6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)cc2N1.
What is the InChIKey of 6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UKNCCQFSAZUECN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-19-12-28-18-9-8-13(11-16(18)22-19)21(27)25-10-4-3-7-17(25)20-23-14-5-1-2-6-15(14)24-20/h1-2,5-6,8-9,11,17H,3-4,7,10,12H2,(H,22,26)(H,23,24)/t17-/m0/s1.
What are the key properties of 6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 376.42 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 124852211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).