N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide

C28H29N3O2S — CID 58872164

IUPACN'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESCOc1ccccc1C1=Nc2cc(C(=O)NN(C)C3CCCCC3)ccc2Sc2ccccc21
InChIInChI=1S/C28H29N3O2S/c1-31(20-10-4-3-5-11-20)30-28(32)19-16-17-26-23(18-19)29-27(21-12-6-8-14-24(21)33-2)22-13-7-9-15-25(22)34-26/h6-9,12-18,20H,3-5,10-11H2,1-2H3,(H,30,32)
InChIKeyJJJGBGJVDOAHQF-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.24
Rot. Bonds5

About N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide

N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide (PubChem CID 58872164) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide.

Molecular Properties

Compound NameN'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide
PubChem CID58872164
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC NameN'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESCOc1ccccc1C1=Nc2cc(C(=O)NN(C)C3CCCCC3)ccc2Sc2ccccc21
InChIInChI=1S/C28H29N3O2S/c1-31(20-10-4-3-5-11-20)30-28(32)19-16-17-26-23(18-19)29-27(21-12-6-8-14-24(21)33-2)22-13-7-9-15-25(22)34-26/h6-9,12-18,20H,3-5,10-11H2,1-2H3,(H,30,32)
InChIKeyJJJGBGJVDOAHQF-UHFFFAOYSA-N
XLogP6.24
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482621
6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 159693766
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872283
6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871970
N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482587
N-[3-[cyclohexyl(methyl)amino]propyl]-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851275
N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482640
N-(3-phenylpropyl)-6-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872194
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 162161288

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide?
The IUPAC name of N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide (CID 58872164) is N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide.
What is the SMILES notation for N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide?
The canonical SMILES for N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide is COc1ccccc1C1=Nc2cc(C(=O)NN(C)C3CCCCC3)ccc2Sc2ccccc21.
What is the InChIKey of N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide?
The InChIKey is JJJGBGJVDOAHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-31(20-10-4-3-5-11-20)30-28(32)19-16-17-26-23(18-19)29-27(21-12-6-8-14-24(21)33-2)22-13-7-9-15-25(22)34-26/h6-9,12-18,20H,3-5,10-11H2,1-2H3,(H,30,32).
What are the key properties of N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide?
N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide has a molecular weight of 471.63 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-6-(2-methoxyphenyl)-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide is sourced from PubChem (CID 58872164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).