2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide

C24H18F2N2O5S — CID 172627366

IUPAC2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc4c(c3)OC(F)(F)O4)ccc21
InChIInChI=1S/C24H18F2N2O5S/c1-31-11-10-28-17-8-7-15(13-21(17)34-20-5-3-2-4-16(20)23(28)30)27-22(29)14-6-9-18-19(12-14)33-24(25,26)32-18/h2-9,12-13H,10-11H2,1H3,(H,27,29)
InChIKeyPNHZXMYESQWGLL-UHFFFAOYSA-N
MW484.48 g/mol
LogP5.02
Rot. Bonds5

About 2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide

2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 172627366) has the molecular formula C24H18F2N2O5S and a molecular weight of 484.48 g/mol. Its IUPAC name is 2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID172627366
Molecular FormulaC24H18F2N2O5S
Molecular Weight484.48 g/mol
Exact Mass484.09
IUPAC Name2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc4c(c3)OC(F)(F)O4)ccc21
InChIInChI=1S/C24H18F2N2O5S/c1-31-11-10-28-17-8-7-15(13-21(17)34-20-5-3-2-4-16(20)23(28)30)27-22(29)14-6-9-18-19(12-14)33-24(25,26)32-18/h2-9,12-13H,10-11H2,1H3,(H,27,29)
InChIKeyPNHZXMYESQWGLL-UHFFFAOYSA-N
XLogP5.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 50808245
3-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzene-1,3-dicarboxamide
CID 172627475
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
CID 172627320
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
CID 172627261
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 53095106
N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide
CID 172627452
N-[6-(2-methoxyethyl)-5-oxopyrido[4,3-b][1,5]benzothiazepin-9-yl]furan-3-carboxamide
CID 172627442
2-[(4-fluorophenyl)methylamino]-5-(2-methoxyethyl)benzo[b][1,4]benzothiazepin-6-one
CID 172627302
1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627483
4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 46365573

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide (CID 172627366) is 2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide is COCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc4c(c3)OC(F)(F)O4)ccc21.
What is the InChIKey of 2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PNHZXMYESQWGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O5S/c1-31-11-10-28-17-8-7-15(13-21(17)34-20-5-3-2-4-16(20)23(28)30)27-22(29)14-6-9-18-19(12-14)33-24(25,26)32-18/h2-9,12-13H,10-11H2,1H3,(H,27,29).
What are the key properties of 2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide?
2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 172627366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).