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

C21H21N3O2 — CID 812578

IUPAC(2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C21H21N3O2/c1-15-8-5-6-12-18(15)21(25)24-13-7-11-17(14-24)20-22-19(23-26-20)16-9-3-2-4-10-16/h2-6,8-10,12,17H,7,11,13-14H2,1H3/t17-/m0/s1
InChIKeyIWRRHHHVNZABNB-KRWDZBQOSA-N
MW347.42 g/mol
LogP4.06
Rot. Bonds3

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

(2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (PubChem CID 812578) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
PubChem CID812578
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIInChI=1S/C21H21N3O2/c1-15-8-5-6-12-18(15)21(25)24-13-7-11-17(14-24)20-22-19(23-26-20)16-9-3-2-4-10-16/h2-6,8-10,12,17H,7,11,13-14H2,1H3/t17-/m0/s1
InChIKeyIWRRHHHVNZABNB-KRWDZBQOSA-N
XLogP4.06
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Adx 47273
CID 11383075
{3-[3-(4-Fluoro-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-m-tolyl-methanone
CID 3225896
Cyclohexyl-{3-[3-(4-fluoro-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-methanone
CID 649787
1-(4-Fluorobenzoyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidine
CID 3602027
5-(1-Azabicyclo[2.2.2]octan-3-yl)-3-phenyl-1,2,4-oxadiazole
CID 14810876
5-(1-Azabicyclo[2.2.2]octan-3-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole
CID 14810880
5-[(3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 46877985
N-(cyclopropylmethyl)-4-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 25093471
(2,6-Difluoro-phenyl)-[3-(3-p-tolyl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-methanone
CID 644946
1-{4-[3-(4-Fluoro-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-2-phenyl-ethanone
CID 654525
(2,4-Difluoro-phenyl)-{3-[3-(4-isopropyl-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-methanone
CID 656001
[2-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 665605

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (CID 812578) is (2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is Cc1ccccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1.
What is the InChIKey of (2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is IWRRHHHVNZABNB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-8-5-6-12-18(15)21(25)24-13-7-11-17(14-24)20-22-19(23-26-20)16-9-3-2-4-10-16/h2-6,8-10,12,17H,7,11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
(2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 812578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).