3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide

C24H29N3O2S — CID 144921864

IUPAC3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)Sc1ccc(C(=O)NCCC3CCCCC3)cc1NC2
InChIInChI=1S/C24H29N3O2S/c1-25-23(28)18-7-8-19-15-27-20-13-17(9-10-21(20)30-22(19)14-18)24(29)26-12-11-16-5-3-2-4-6-16/h7-10,13-14,16,27H,2-6,11-12,15H2,1H3,(H,25,28)(H,26,29)
InChIKeyWSTYKVJBXVBIQA-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.82
Rot. Bonds5

About 3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide

3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide (PubChem CID 144921864) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide.

Molecular Properties

Compound Name3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide
PubChem CID144921864
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)Sc1ccc(C(=O)NCCC3CCCCC3)cc1NC2
InChIInChI=1S/C24H29N3O2S/c1-25-23(28)18-7-8-19-15-27-20-13-17(9-10-21(20)30-22(19)14-18)24(29)26-12-11-16-5-3-2-4-6-16/h7-10,13-14,16,27H,2-6,11-12,15H2,1H3,(H,25,28)(H,26,29)
InChIKeyWSTYKVJBXVBIQA-UHFFFAOYSA-N
XLogP4.82
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide with MolForge

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Related Compounds

N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
N-(2-cyclohexylethyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712046
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
N-(2-cyclohexylethyl)-3-(methylamino)benzamide
CID 115160938
N-(2-cyclopentylethyl)-3-hydroxy-4-methylbenzamide
CID 54932367
3-chloro-N-(2-cyclohexylethyl)-4-iodobenzamide
CID 103221269
N-(2-cyclopentylethyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 60732092
1-N-methyl-3-N-(2-piperidin-3-ylethyl)benzene-1,3-dicarboxamide
CID 119559534
N-(2-cyclopentylethyl)-4-fluoro-3-methylbenzamide
CID 63212188
3-amino-N-(2-cyclohexylethyl)-4-hydroxybenzamide
CID 91584143
4-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524562
3-amino-N-(2-cyclopentylethyl)-4-methoxybenzamide
CID 54932498

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide?
The IUPAC name of 3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide (CID 144921864) is 3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide.
What is the SMILES notation for 3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide?
The canonical SMILES for 3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide is CNC(=O)c1ccc2c(c1)Sc1ccc(C(=O)NCCC3CCCCC3)cc1NC2.
What is the InChIKey of 3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide?
The InChIKey is WSTYKVJBXVBIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-25-23(28)18-7-8-19-15-27-20-13-17(9-10-21(20)30-22(19)14-18)24(29)26-12-11-16-5-3-2-4-6-16/h7-10,13-14,16,27H,2-6,11-12,15H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide?
3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide has a molecular weight of 423.58 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-cyclohexylethyl)-9-N-methyl-5,6-dihydrobenzo[b][1,4]benzothiazepine-3,9-dicarboxamide is sourced from PubChem (CID 144921864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).