4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C18H20N4O3 — CID 95313764

IUPAC4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccccc21)N1CCC[C@H](n2ccnc2)C1
InChIInChI=1S/C18H20N4O3/c23-17(20-8-3-4-14(10-20)21-9-7-19-13-21)11-22-15-5-1-2-6-16(15)25-12-18(22)24/h1-2,5-7,9,13-14H,3-4,8,10-12H2/t14-/m0/s1
InChIKeyWAYQNNSXMLRHEP-AWEZNQCLSA-N
MW340.38 g/mol
LogP1.47
Rot. Bonds3

About 4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 95313764) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID95313764
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccccc21)N1CCC[C@H](n2ccnc2)C1
InChIInChI=1S/C18H20N4O3/c23-17(20-8-3-4-14(10-20)21-9-7-19-13-21)11-22-15-5-1-2-6-16(15)25-12-18(22)24/h1-2,5-7,9,13-14H,3-4,8,10-12H2/t14-/m0/s1
InChIKeyWAYQNNSXMLRHEP-AWEZNQCLSA-N
XLogP1.47
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 9233536
4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 138996519
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-indol-1-ylethanone
CID 95341515
4-[2-oxo-2-[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 29151106
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95341550
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 95317069
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 95313726
2-(3,4-dichlorophenyl)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95313849
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-(2-phenyl-1,3-oxazol-4-yl)ethanone
CID 95313838
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312405
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 95314197
2-imidazo[1,2-a]pyridin-2-yl-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95313099

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 95313764) is 4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2ccccc21)N1CCC[C@H](n2ccnc2)C1.
What is the InChIKey of 4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is WAYQNNSXMLRHEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-17(20-8-3-4-14(10-20)21-9-7-19-13-21)11-22-15-5-1-2-6-16(15)25-12-18(22)24/h1-2,5-7,9,13-14H,3-4,8,10-12H2/t14-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 340.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 95313764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).