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

C29H37ClN4O4S — CID 45265266

IUPAC3-(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
SMILESCc1nc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1.Cl
InChIInChI=1S/C29H36N4O4S.ClH/c1-20-30-28(32-37-20)24-4-3-5-25(18-24)29(34)31-26-9-6-21(7-10-26)12-15-33-16-13-22-8-11-27(38(2,35)36)19-23(22)14-17-33;/h3-5,8,11,18-19,21,26H,6-7,9-10,12-17H2,1-2H3,(H,31,34);1H
InChIKeyJFWQUGRVPYIFIN-UHFFFAOYSA-N
MW573.16 g/mol
LogP4.65
Rot. Bonds7

About 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

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 (PubChem CID 45265266) has the molecular formula C29H37ClN4O4S and a molecular weight of 573.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID45265266
Molecular FormulaC29H37ClN4O4S
Molecular Weight573.16 g/mol
Exact Mass572.22
IUPAC Name3-(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
SMILESCc1nc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1.Cl
InChIInChI=1S/C29H36N4O4S.ClH/c1-20-30-28(32-37-20)24-4-3-5-25(18-24)29(34)31-26-9-6-21(7-10-26)12-15-33-16-13-22-8-11-27(38(2,35)36)19-23(22)14-17-33;/h3-5,8,11,18-19,21,26H,6-7,9-10,12-17H2,1-2H3,(H,31,34);1H
InChIKeyJFWQUGRVPYIFIN-UHFFFAOYSA-N
XLogP4.65
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.16
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

[3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate
CID 11410258
(E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide
CID 11294968
(E)-3-(4-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride
CID 45264008
(E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide
CID 45481150
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 70675484
N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride
CID 44534559
tert-butyl (3S)-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 168974665
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
1-cyclopropyl-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 46321521
N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-2-naphthalen-2-ylacetamide
CID 11642165
N-(4-aminocyclohexyl)-3-methylsulfonylbenzamide;hydrochloride
CID 119478074
3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide
CID 68900296

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1.Cl.
What is the InChIKey of 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?
The InChIKey is JFWQUGRVPYIFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S.ClH/c1-20-30-28(32-37-20)24-4-3-5-25(18-24)29(34)31-26-9-6-21(7-10-26)12-15-33-16-13-22-8-11-27(38(2,35)36)19-23(22)14-17-33;/h3-5,8,11,18-19,21,26H,6-7,9-10,12-17H2,1-2H3,(H,31,34);1H.
What are the key properties of 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?
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 has a molecular weight of 573.16 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45265266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).