3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide

C31H38N6O3 — CID 69015132

IUPAC3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide
SMILESCc1nc(-c2ccc3c(c2)CCN(CCC2(NC(=O)c4cccc(C5(C)N=CON5)c4)CCCCC2)CC3)no1
InChIInChI=1S/C31H38N6O3/c1-22-33-28(35-40-22)25-10-9-23-11-16-37(17-12-24(23)19-25)18-15-31(13-4-3-5-14-31)34-29(38)26-7-6-8-27(20-26)30(2)32-21-39-36-30/h6-10,19-21,36H,3-5,11-18H2,1-2H3,(H,34,38)
InChIKeyUKNZRXRDRQSNSY-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.70
Rot. Bonds7

About 3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide

3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide (PubChem CID 69015132) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide
PubChem CID69015132
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC Name3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide
SMILESCc1nc(-c2ccc3c(c2)CCN(CCC2(NC(=O)c4cccc(C5(C)N=CON5)c4)CCCCC2)CC3)no1
InChIInChI=1S/C31H38N6O3/c1-22-33-28(35-40-22)25-10-9-23-11-16-37(17-12-24(23)19-25)18-15-31(13-4-3-5-14-31)34-29(38)26-7-6-8-27(20-26)30(2)32-21-39-36-30/h6-10,19-21,36H,3-5,11-18H2,1-2H3,(H,34,38)
InChIKeyUKNZRXRDRQSNSY-UHFFFAOYSA-N
XLogP4.70
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 69095726
N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide
CID 22570213
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride
CID 45265266
2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide
CID 68886474
N-[1-[(3,3-dimethylpiperidin-1-yl)methyl]cyclopropyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;formic acid
CID 158794929
4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[1-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]benzamide
CID 122694001
N-(3-ethylphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46321576
3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 175729357
2,3-dihydroindol-1-yl-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 50778980
N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]isoquinoline-1-carboxamide
CID 174407133
N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-1-carboxamide
CID 53013614
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55622459

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide?
The IUPAC name of 3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide (CID 69015132) is 3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide.
What is the SMILES notation for 3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide?
The canonical SMILES for 3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide is Cc1nc(-c2ccc3c(c2)CCN(CCC2(NC(=O)c4cccc(C5(C)N=CON5)c4)CCCCC2)CC3)no1.
What is the InChIKey of 3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide?
The InChIKey is UKNZRXRDRQSNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-22-33-28(35-40-22)25-10-9-23-11-16-37(17-12-24(23)19-25)18-15-31(13-4-3-5-14-31)34-29(38)26-7-6-8-27(20-26)30(2)32-21-39-36-30/h6-10,19-21,36H,3-5,11-18H2,1-2H3,(H,34,38).
What are the key properties of 3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide?
3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide has a molecular weight of 542.68 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide is sourced from PubChem (CID 69015132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).