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

C26H26N2O3S — CID 15990522

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2Sc2ccccc21
InChIInChI=1S/C26H26N2O3S/c1-4-20-19-7-5-6-8-24(19)32-25-12-10-18(16-21(25)28-20)26(29)27-14-13-17-9-11-22(30-2)23(15-17)31-3/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,29)
InChIKeyAHCCMZXKMGOJBI-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.67
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990522) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990522
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2Sc2ccccc21
InChIInChI=1S/C26H26N2O3S/c1-4-20-19-7-5-6-8-24(19)32-25-12-10-18(16-21(25)28-20)26(29)27-14-13-17-9-11-22(30-2)23(15-17)31-3/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,29)
InChIKeyAHCCMZXKMGOJBI-UHFFFAOYSA-N
XLogP5.67
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,4-Dimethoxyphenyl)ethyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990362
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383425
5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383432
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4409333
2-Chloro-11-ethyl-N-(2-methoxybenzyl)dibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 16004111
10-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007750
10-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007782
N-[2-(3,4-dimethoxyphenyl)ethyl]-10-(3-methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide
CID 16007873
N-[2-(3,4-diethoxyphenyl)ethyl]-10-(2-fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007989
N-[2-(3,4-dimethoxyphenyl)ethyl]-10-(2-fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide
CID 16008015
N-(4-Methoxybenzyl)-1,4,11-trimethyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 16010103
4-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 16010128

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990522) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2Sc2ccccc21.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is AHCCMZXKMGOJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-4-20-19-7-5-6-8-24(19)32-25-12-10-18(16-21(25)28-20)26(29)27-14-13-17-9-11-22(30-2)23(15-17)31-3/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).