5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one

C15H16Cl2N2O2 — CID 66732565

IUPAC5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
SMILESCN1CCC(c2cc(=O)[nH]o2)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N2O2/c1-19-5-4-9(14-8-15(20)18-21-14)6-13(19)11-3-2-10(16)7-12(11)17/h2-3,7-9,13H,4-6H2,1H3,(H,18,20)
InChIKeyTVAUKKFSRDSOMS-UHFFFAOYSA-N
MW327.21 g/mol
LogP3.83
Rot. Bonds2

About 5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one

5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 66732565) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is 5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
PubChem CID66732565
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
SMILESCN1CCC(c2cc(=O)[nH]o2)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N2O2/c1-19-5-4-9(14-8-15(20)18-21-14)6-13(19)11-3-2-10(16)7-12(11)17/h2-3,7-9,13H,4-6H2,1H3,(H,18,20)
InChIKeyTVAUKKFSRDSOMS-UHFFFAOYSA-N
XLogP3.83
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-((2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl)isoxazol-3(2H)-one
CID 46937482
5-((2R,4S)-2-(2-chloro-4-fluorophenyl)piperidin-4-yl)isoxazol-3(2H)-one
CID 46938270
5-((2R,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl)isoxazol-3(2H)-one
CID 46938319
5-[(2S,4S)-2-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938320
5-((2R,4S)-2-(4-chloro-3-fluorophenyl)piperidin-4-yl)isoxazol-3(2H)-one
CID 46938321
5-[(2S,4S)-2-(2-chloro-4-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938322
Methyl 2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66731678
Methyl 2-(2-chloro-4-fluorophenyl)-4-(3-oxo-2,3-dihydroisoxazol-5-yl)piperidine-1-carboxylate
CID 66731837
methyl (2S,4R)-2-(4-chloro-3-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66731920
(2R,4S)-Methyl 2-(4-chloro-2-fluorophenyl)-4-(3-oxo-2,3-dihydroisoxazol-5-yl)piperidine-1-carboxylate
CID 66732055
Methyl 2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66732056
methyl (2S,4R)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66732100

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one (CID 66732565) is 5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one is CN1CCC(c2cc(=O)[nH]o2)CC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is TVAUKKFSRDSOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-19-5-4-9(14-8-15(20)18-21-14)6-13(19)11-3-2-10(16)7-12(11)17/h2-3,7-9,13H,4-6H2,1H3,(H,18,20).
What are the key properties of 5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 327.21 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 66732565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).