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

C21H22N4O2 — CID 120630504

IUPAC(5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCCCC1c1nc(-c2ccccc2)no1
InChIInChI=1S/C21H22N4O2/c1-14-10-11-16(22)13-17(14)21(26)25-12-6-5-9-18(25)20-23-19(24-27-20)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,22H2,1H3
InChIKeyCJXLYLMHXJNRMI-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.99
Rot. Bonds3

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

(5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (PubChem CID 120630504) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
PubChem CID120630504
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCCCC1c1nc(-c2ccccc2)no1
InChIInChI=1S/C21H22N4O2/c1-14-10-11-16(22)13-17(14)21(26)25-12-6-5-9-18(25)20-23-19(24-27-20)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,22H2,1H3
InChIKeyCJXLYLMHXJNRMI-UHFFFAOYSA-N
XLogP3.99
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethylphenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 125127342
(6-methyl-3-pyridinyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 95286685
(3-chlorophenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 42760612
cyclopentyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 42765321
(5-chloro-2-fluorophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 91916619
(4-ethylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 4018131
(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7297384
[3,5-bis(trifluoromethyl)phenyl]-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 5012942
4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-pyrrole-2-carboxamide
CID 166193083
(2-chlorophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4528792
[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91888691
(2-methyl-1,3-thiazol-5-yl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 70769319

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (CID 120630504) is (5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is Cc1ccc(N)cc1C(=O)N1CCCCC1c1nc(-c2ccccc2)no1.
What is the InChIKey of (5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is CJXLYLMHXJNRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-10-11-16(22)13-17(14)21(26)25-12-6-5-9-18(25)20-23-19(24-27-20)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,22H2,1H3.
What are the key properties of (5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
(5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 362.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 120630504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).