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

C21H18N2O2S — CID 12005218

IUPACN-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C21H18N2O2S/c1-13-5-7-19-17(10-13)14(2)23-18-11-15(6-8-20(18)26-19)21(24)22-12-16-4-3-9-25-16/h3-11H,12H2,1-2H3,(H,22,24)
InChIKeyRUCBLURAQJEHLA-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.12
Rot. Bonds3

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

N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 12005218) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID12005218
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC NameN-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C21H18N2O2S/c1-13-5-7-19-17(10-13)14(2)23-18-11-15(6-8-20(18)26-19)21(24)22-12-16-4-3-9-25-16/h3-11H,12H2,1-2H3,(H,22,24)
InChIKeyRUCBLURAQJEHLA-UHFFFAOYSA-N
XLogP5.12
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 12005218) is N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is CC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is RUCBLURAQJEHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-13-5-7-19-17(10-13)14(2)23-18-11-15(6-8-20(18)26-19)21(24)22-12-16-4-3-9-25-16/h3-11H,12H2,1-2H3,(H,22,24).
What are the key properties of N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-6,8-dimethylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 12005218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).