3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride

C52H69ClN6O7S2 — CID 161290050

IUPAC3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride
SMILESC.C.CN(C)C(=O)c1ccc2c(c1)Sc1ccc(C(=O)NCCC3CCCCC3)cc1NC2=O.CNC.Cl.O=C(O)c1ccc2c(c1)Sc1ccc(C(=O)NCCC3CCCCC3)cc1NC2=O
InChIInChI=1S/C25H29N3O3S.C23H24N2O4S.C2H7N.2CH4.ClH/c1-28(2)25(31)18-8-10-19-22(15-18)32-21-11-9-17(14-20(21)27-24(19)30)23(29)26-13-12-16-6-4-3-5-7-16;26-21(24-11-10-14-4-2-1-3-5-14)15-7-9-19-18(12-15)25-22(27)17-8-6-16(23(28)29)13-20(17)30-19;1-3-2;;;/h8-11,14-16H,3-7,12-13H2,1-2H3,(H,26,29)(H,27,30);6-9,12-14H,1-5,10-11H2,(H,24,26)(H,25,27)(H,28,29);3H,1-2H3;2*1H4;1H
InChIKeyFZUXMAZJNVHTOR-UHFFFAOYSA-N
MW989.75 g/mol
LogP11.14
Rot. Bonds10

About 3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride

3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride (PubChem CID 161290050) has the molecular formula C52H69ClN6O7S2 and a molecular weight of 989.75 g/mol. Its IUPAC name is 3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride
PubChem CID161290050
Molecular FormulaC52H69ClN6O7S2
Molecular Weight989.75 g/mol
Exact Mass988.44
IUPAC Name3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride
SMILESC.C.CN(C)C(=O)c1ccc2c(c1)Sc1ccc(C(=O)NCCC3CCCCC3)cc1NC2=O.CNC.Cl.O=C(O)c1ccc2c(c1)Sc1ccc(C(=O)NCCC3CCCCC3)cc1NC2=O
InChIInChI=1S/C25H29N3O3S.C23H24N2O4S.C2H7N.2CH4.ClH/c1-28(2)25(31)18-8-10-19-22(15-18)32-21-11-9-17(14-20(21)27-24(19)30)23(29)26-13-12-16-6-4-3-5-7-16;26-21(24-11-10-14-4-2-1-3-5-14)15-7-9-19-18(12-15)25-22(27)17-8-6-16(23(28)29)13-20(17)30-19;1-3-2;;;/h8-11,14-16H,3-7,12-13H2,1-2H3,(H,26,29)(H,27,30);6-9,12-14H,1-5,10-11H2,(H,24,26)(H,25,27)(H,28,29);3H,1-2H3;2*1H4;1H
InChIKeyFZUXMAZJNVHTOR-UHFFFAOYSA-N
XLogP11.14
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.75
LogP ≤ 511.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride with MolForge

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Related Compounds

N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide
CID 144921864
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea
CID 118373378
N-(2-cyclohexylethyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712046
6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885129
N-(2-cyclohexylethyl)-3-(methylamino)benzamide
CID 115160938
6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
(2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259081
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
CID 118373184
(2Z)-2-benzylidene-N-[2-[[(2R)-butan-2-yl]-cyclohexylamino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697278

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride?
The IUPAC name of 3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride (CID 161290050) is 3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride.
What is the SMILES notation for 3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride?
The canonical SMILES for 3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride is C.C.CN(C)C(=O)c1ccc2c(c1)Sc1ccc(C(=O)NCCC3CCCCC3)cc1NC2=O.CNC.Cl.O=C(O)c1ccc2c(c1)Sc1ccc(C(=O)NCCC3CCCCC3)cc1NC2=O.
What is the InChIKey of 3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride?
The InChIKey is FZUXMAZJNVHTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S.C23H24N2O4S.C2H7N.2CH4.ClH/c1-28(2)25(31)18-8-10-19-22(15-18)32-21-11-9-17(14-20(21)27-24(19)30)23(29)26-13-12-16-6-4-3-5-7-16;26-21(24-11-10-14-4-2-1-3-5-14)15-7-9-19-18(12-15)25-22(27)17-8-6-16(23(28)29)13-20(17)30-19;1-3-2;;;/h8-11,14-16H,3-7,12-13H2,1-2H3,(H,26,29)(H,27,30);6-9,12-14H,1-5,10-11H2,(H,24,26)(H,25,27)(H,28,29);3H,1-2H3;2*1H4;1H.
What are the key properties of 3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride?
3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride has a molecular weight of 989.75 g/mol, XLogP of 11.14, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride is sourced from PubChem (CID 161290050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).