(4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone

C22H22ClN3O2 — CID 25395976

IUPAC(4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)[C@H]1CCCN(Cc2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C22H22ClN3O2/c1-15-12-18(23)9-10-19(15)21(27)17-8-5-11-26(13-17)14-20-24-22(25-28-20)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3/t17-/m0/s1
InChIKeyKCYVVLAXGWXYOT-KRWDZBQOSA-N
MW395.89 g/mol
LogP4.79
Rot. Bonds5

About (4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone

(4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone (PubChem CID 25395976) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
PubChem CID25395976
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name(4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)[C@H]1CCCN(Cc2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C22H22ClN3O2/c1-15-12-18(23)9-10-19(15)21(27)17-8-5-11-26(13-17)14-20-24-22(25-28-20)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3/t17-/m0/s1
InChIKeyKCYVVLAXGWXYOT-KRWDZBQOSA-N
XLogP4.79
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929175
N-(5-chloro-2-methylphenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43933294
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 43934078
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 43934372
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 43933224
(3-methylpiperidin-1-yl)-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43929304
1-[(3R)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-phenylpropan-1-one
CID 25448073
N-(3-acetamidophenyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934264
N-phenyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929041
N-(5-chloro-2-phenoxyphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930469
N-(3-chloro-4-methoxyphenyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929122
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929866

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone (CID 25395976) is (4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone is Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(Cc2nc(-c3ccccc3)no2)C1.
What is the InChIKey of (4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is KCYVVLAXGWXYOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-15-12-18(23)9-10-19(15)21(27)17-8-5-11-26(13-17)14-20-24-22(25-28-20)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone?
(4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 395.89 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-[(3S)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 25395976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).