2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide

C17H22N4O2 — CID 75473868

IUPAC2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide
SMILESCc1nc(C2CCCCCN2C(=O)Nc2ccccc2C)no1
InChIInChI=1S/C17H22N4O2/c1-12-8-5-6-9-14(12)19-17(22)21-11-7-3-4-10-15(21)16-18-13(2)23-20-16/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3,(H,19,22)
InChIKeyRPPKYBOMFKNYBO-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.84
Rot. Bonds2

About 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide

2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide (PubChem CID 75473868) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide
PubChem CID75473868
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide
SMILESCc1nc(C2CCCCCN2C(=O)Nc2ccccc2C)no1
InChIInChI=1S/C17H22N4O2/c1-12-8-5-6-9-14(12)19-17(22)21-11-7-3-4-10-15(21)16-18-13(2)23-20-16/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3,(H,19,22)
InChIKeyRPPKYBOMFKNYBO-UHFFFAOYSA-N
XLogP3.84
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2,6-dimethylphenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343637
(2R)-N-(2,6-difluorophenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343554
(2R)-N-(2-fluoro-4-methylphenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343589
(2R)-N-(4-cyanophenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343526
(2R)-N-(2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503119
(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076709
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide
CID 75483929
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
CID 4283064
cyclobutyl-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95841655
2-methyl-N-(2-methylphenyl)piperidine-1-carboxamide
CID 6460442
[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 97345421
1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone
CID 97345395

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide?
The IUPAC name of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide (CID 75473868) is 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide is Cc1nc(C2CCCCCN2C(=O)Nc2ccccc2C)no1.
What is the InChIKey of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide?
The InChIKey is RPPKYBOMFKNYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-8-5-6-9-14(12)19-17(22)21-11-7-3-4-10-15(21)16-18-13(2)23-20-16/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3,(H,19,22).
What are the key properties of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide?
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 75473868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).