N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

C19H20N2O2S — CID 15990575

IUPACN-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N=C(C)c1cc(C)ccc1S2
InChIInChI=1S/C19H20N2O2S/c1-12-4-6-17-15(10-12)13(2)21-16-11-14(5-7-18(16)24-17)19(22)20-8-9-23-3/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)
InChIKeyJTMLSWIIIFVOEO-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.98
Rot. Bonds4

About N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990575) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990575
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC NameN-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N=C(C)c1cc(C)ccc1S2
InChIInChI=1S/C19H20N2O2S/c1-12-4-6-17-15(10-12)13(2)21-16-11-14(5-7-18(16)24-17)19(22)20-8-9-23-3/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)
InChIKeyJTMLSWIIIFVOEO-UHFFFAOYSA-N
XLogP3.98
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzothiazepine, 12g
CID 42617996
N-[3-(4-Methyl-1-piperazinyl)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6619376
N-(3-isopropoxypropyl)-6-propyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 9550150
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406
11-ethyl-N-(3-methoxypropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 9551193
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349
N-[3-(Diethylamino)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990528
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-(4-Methylcyclohexyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990543
N-Benzyl-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990544

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990575) is N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is COCCNC(=O)c1ccc2c(c1)N=C(C)c1cc(C)ccc1S2.
What is the InChIKey of N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JTMLSWIIIFVOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-12-4-6-17-15(10-12)13(2)21-16-11-14(5-7-18(16)24-17)19(22)20-8-9-23-3/h4-7,10-11H,8-9H2,1-3H3,(H,20,22).
What are the key properties of N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).