3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride

C30H38ClN3O4S — CID 45265257

IUPAC3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride
SMILESCc1cc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)on1.Cl
InChIInChI=1S/C30H37N3O4S.ClH/c1-21-18-29(37-32-21)25-4-3-5-26(19-25)30(34)31-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38(2,35)36)20-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,31,34);1H
InChIKeyHDHLDZNFFWJUGY-UHFFFAOYSA-N
MW572.17 g/mol
LogP5.25
Rot. Bonds7

About 3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride

3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride (PubChem CID 45265257) has the molecular formula C30H38ClN3O4S and a molecular weight of 572.17 g/mol. Its IUPAC name is 3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride
PubChem CID45265257
Molecular FormulaC30H38ClN3O4S
Molecular Weight572.17 g/mol
Exact Mass571.23
IUPAC Name3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride
SMILESCc1cc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)on1.Cl
InChIInChI=1S/C30H37N3O4S.ClH/c1-21-18-29(37-32-21)25-4-3-5-26(19-25)30(34)31-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38(2,35)36)20-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,31,34);1H
InChIKeyHDHLDZNFFWJUGY-UHFFFAOYSA-N
XLogP5.25
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.17
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride?
The IUPAC name of 3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride (CID 45265257) is 3-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride?
The canonical SMILES for 3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride is Cc1cc(-c2cccc(C(=O)NC3CCC(CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)on1.Cl.
What is the InChIKey of 3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride?
The InChIKey is HDHLDZNFFWJUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S.ClH/c1-21-18-29(37-32-21)25-4-3-5-26(19-25)30(34)31-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38(2,35)36)20-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,31,34);1H.
What are the key properties of 3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride?
3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride has a molecular weight of 572.17 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2-oxazol-5-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide;hydrochloride is sourced from PubChem (CID 45265257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).