(2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

C21H19Cl2N3O2 — CID 3541234

IUPAC(2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCc1cccc(-c2noc(C3CCCCN3C(=O)c3ccc(Cl)cc3Cl)n2)c1
InChIInChI=1S/C21H19Cl2N3O2/c1-13-5-4-6-14(11-13)19-24-20(28-25-19)18-7-2-3-10-26(18)21(27)16-9-8-15(22)12-17(16)23/h4-6,8-9,11-12,18H,2-3,7,10H2,1H3
InChIKeyPNQJVIDIEAGHHN-UHFFFAOYSA-N
MW416.31 g/mol
LogP5.72
Rot. Bonds3

About (2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

(2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 3541234) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID3541234
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name(2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCc1cccc(-c2noc(C3CCCCN3C(=O)c3ccc(Cl)cc3Cl)n2)c1
InChIInChI=1S/C21H19Cl2N3O2/c1-13-5-4-6-14(11-13)19-24-20(28-25-19)18-7-2-3-10-26(18)21(27)16-9-8-15(22)12-17(16)23/h4-6,8-9,11-12,18H,2-3,7,10H2,1H3
InChIKeyPNQJVIDIEAGHHN-UHFFFAOYSA-N
XLogP5.72
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.31
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-fluorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 53206131
[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 53206154
cyclopentyl-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 812405
(2-chloro-3-pyridinyl)-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 95116517
(2-bromophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 42765191
(2,6-dimethoxyphenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 4566274
1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760304
[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7405108
(2-chlorophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4528792
2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 42765155
(4-chlorophenyl)-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3650782
(2R)-N-(3-methylphenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7362376

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 3541234) is (2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is Cc1cccc(-c2noc(C3CCCCN3C(=O)c3ccc(Cl)cc3Cl)n2)c1.
What is the InChIKey of (2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is PNQJVIDIEAGHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-13-5-4-6-14(11-13)19-24-20(28-25-19)18-7-2-3-10-26(18)21(27)16-9-8-15(22)12-17(16)23/h4-6,8-9,11-12,18H,2-3,7,10H2,1H3.
What are the key properties of (2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
(2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 416.31 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3541234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).