N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

C27H28N2O3S — CID 20851327

IUPACN-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCCc3cc(OC)ccc3OC)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C27H28N2O3S/c1-5-22-21-14-17(2)6-10-25(21)33-26-11-7-19(16-23(26)29-22)27(30)28-13-12-18-15-20(31-3)8-9-24(18)32-4/h6-11,14-16H,5,12-13H2,1-4H3,(H,28,30)
InChIKeyNVMFIMZAOODEAJ-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.98
Rot. Bonds7

About N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20851327) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20851327
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC NameN-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCCc3cc(OC)ccc3OC)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C27H28N2O3S/c1-5-22-21-14-17(2)6-10-25(21)33-26-11-7-19(16-23(26)29-22)27(30)28-13-12-18-15-20(31-3)8-9-24(18)32-4/h6-11,14-16H,5,12-13H2,1-4H3,(H,28,30)
InChIKeyNVMFIMZAOODEAJ-UHFFFAOYSA-N
XLogP5.98
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 110787720
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
4-methoxy-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111388789
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
4-(aminomethyl)-N-[2-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 119279771
ethane;ethene;N-[2-(4-ethoxyphenyl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817653
ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate
CID 58871854
(2E)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6257320
3-bromo-4-hydroxy-5-methoxy-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 24550494
8-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434770
N-[2-(2,5-dimethoxyphenyl)ethyl]-1,2-thiazole-5-carboxamide
CID 110692153
4-chloro-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide
CID 26458889

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20851327) is N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCCc3cc(OC)ccc3OC)ccc2Sc2ccc(C)cc21.
What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is NVMFIMZAOODEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-5-22-21-14-17(2)6-10-25(21)33-26-11-7-19(16-23(26)29-22)27(30)28-13-12-18-15-20(31-3)8-9-24(18)32-4/h6-11,14-16H,5,12-13H2,1-4H3,(H,28,30).
What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20851327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).