3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

C25H25ClN4O4 — CID 41250822

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
SMILESO=C([C@@H]1CN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C25H25ClN4O4/c26-18-10-8-17(9-11-18)24-27-22(34-28-24)12-13-23(31)30-16-21(25(32)29-14-4-1-5-15-29)33-20-7-3-2-6-19(20)30/h2-3,6-11,21H,1,4-5,12-16H2/t21-/m0/s1
InChIKeyDGENDPMOOZLMDC-NRFANRHFSA-N
MW480.95 g/mol
LogP4.13
Rot. Bonds5

About 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (PubChem CID 41250822) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
PubChem CID41250822
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
SMILESO=C([C@@H]1CN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C25H25ClN4O4/c26-18-10-8-17(9-11-18)24-27-22(34-28-24)12-13-23(31)30-16-21(25(32)29-14-4-1-5-15-29)33-20-7-3-2-6-19(20)30/h2-3,6-11,21H,1,4-5,12-16H2/t21-/m0/s1
InChIKeyDGENDPMOOZLMDC-NRFANRHFSA-N
XLogP4.13
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
(2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946745
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
1-(3-aminopiperidin-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119377763
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-oxo-3-piperidin-1-ylpropyl)propanamide
CID 55803402
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239254
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(1,4-diazepan-1-yl)propan-1-one
CID 119414725
(2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946986
3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 25352199
[(2S)-4-(6-chloropyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 8944812
1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 8944744

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (CID 41250822) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is O=C([C@@H]1CN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c2ccccc2O1)N1CCCCC1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The InChIKey is DGENDPMOOZLMDC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c26-18-10-8-17(9-11-18)24-27-22(34-28-24)12-13-23(31)30-16-21(25(32)29-14-4-1-5-15-29)33-20-7-3-2-6-19(20)30/h2-3,6-11,21H,1,4-5,12-16H2/t21-/m0/s1.
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one has a molecular weight of 480.95 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is sourced from PubChem (CID 41250822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).