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

C24H20N2O5S — CID 50808245

IUPACN-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C24H20N2O5S/c1-29-11-10-26-18-8-7-16(13-22(18)32-21-5-3-2-4-17(21)24(26)28)25-23(27)15-6-9-19-20(12-15)31-14-30-19/h2-9,12-13H,10-11,14H2,1H3,(H,25,27)
InChIKeySZEFZMSUOHSHBP-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.43
Rot. Bonds5

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

N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 50808245) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID50808245
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC NameN-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C24H20N2O5S/c1-29-11-10-26-18-8-7-16(13-22(18)32-21-5-3-2-4-17(21)24(26)28)25-23(27)15-6-9-19-20(12-15)31-14-30-19/h2-9,12-13H,10-11,14H2,1H3,(H,25,27)
InChIKeySZEFZMSUOHSHBP-UHFFFAOYSA-N
XLogP4.43
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 172627366
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-[6-(2-methoxyethyl)-5-oxopyrido[4,3-b][1,5]benzothiazepin-9-yl]furan-3-carboxamide
CID 172627442
N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide
CID 172627452
2-[(4-fluorophenyl)methylamino]-5-(2-methoxyethyl)benzo[b][1,4]benzothiazepin-6-one
CID 172627302
N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341106
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 110288155

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide (CID 50808245) is N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 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)OCO4)ccc21.
What is the InChIKey of N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SZEFZMSUOHSHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-29-11-10-26-18-8-7-16(13-22(18)32-21-5-3-2-4-17(21)24(26)28)25-23(27)15-6-9-19-20(12-15)31-14-30-19/h2-9,12-13H,10-11,14H2,1H3,(H,25,27).
What are the key properties of N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 50808245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).