N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H28N2O2S — CID 4097900

IUPACN-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NC3CCCCCCC3)cc21
InChIInChI=1S/C25H28N2O2S/c1-2-16-27-21-17-18(24(28)26-19-10-6-4-3-5-7-11-19)14-15-23(21)30-22-13-9-8-12-20(22)25(27)29/h2,8-9,12-15,17,19H,1,3-7,10-11,16H2,(H,26,28)
InChIKeyAWELAJPPBQIOFT-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.83
Rot. Bonds4

About N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4097900) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4097900
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC NameN-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NC3CCCCCCC3)cc21
InChIInChI=1S/C25H28N2O2S/c1-2-16-27-21-17-18(24(28)26-19-10-6-4-3-5-7-11-19)14-15-23(21)30-22-13-9-8-12-20(22)25(27)29/h2,8-9,12-15,17,19H,1,3-7,10-11,16H2,(H,26,28)
InChIKeyAWELAJPPBQIOFT-UHFFFAOYSA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3251612
N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990837
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
(2Z)-2-[(2-chlorophenyl)methylidene]-N-cycloheptyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250462
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one
CID 3653650
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662851
5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530306
5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530305
5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98477561

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4097900) is N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide is C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NC3CCCCCCC3)cc21.
What is the InChIKey of N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is AWELAJPPBQIOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-2-16-27-21-17-18(24(28)26-19-10-6-4-3-5-7-11-19)14-15-23(21)30-22-13-9-8-12-20(22)25(27)29/h2,8-9,12-15,17,19H,1,3-7,10-11,16H2,(H,26,28).
What are the key properties of N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4097900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).