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

C24H19N3O5S — CID 172627320

IUPACN-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
SMILESCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc4oc(=O)[nH]c4c3)ccc21
InChIInChI=1S/C24H19N3O5S/c1-31-11-10-27-18-8-7-15(13-21(18)33-20-5-3-2-4-16(20)23(27)29)25-22(28)14-6-9-19-17(12-14)26-24(30)32-19/h2-9,12-13H,10-11H2,1H3,(H,25,28)(H,26,30)
InChIKeyLKRBULVGFXRLRZ-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.13
Rot. Bonds5

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

N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide (PubChem CID 172627320) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
PubChem CID172627320
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC NameN-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
SMILESCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc4oc(=O)[nH]c4c3)ccc21
InChIInChI=1S/C24H19N3O5S/c1-31-11-10-27-18-8-7-15(13-21(18)33-20-5-3-2-4-16(20)23(27)29)25-22(28)14-6-9-19-17(12-14)26-24(30)32-19/h2-9,12-13H,10-11H2,1H3,(H,25,28)(H,26,30)
InChIKeyLKRBULVGFXRLRZ-UHFFFAOYSA-N
XLogP4.13
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 172627366
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
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
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
2-[(4-fluorophenyl)methylamino]-5-(2-methoxyethyl)benzo[b][1,4]benzothiazepin-6-one
CID 172627302
N-[9-fluoro-5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]furan-3-carboxamide
CID 172627452
4-benzamido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38468547
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 N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide (CID 172627320) is N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide is COCCN1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccc4oc(=O)[nH]c4c3)ccc21.
What is the InChIKey of N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The InChIKey is LKRBULVGFXRLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-31-11-10-27-18-8-7-15(13-21(18)33-20-5-3-2-4-16(20)23(27)29)25-22(28)14-6-9-19-17(12-14)26-24(30)32-19/h2-9,12-13H,10-11H2,1H3,(H,25,28)(H,26,30).
What are the key properties of N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 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]-2-oxo-3H-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 172627320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).