2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C22H19N3O5S — CID 43953783

IUPAC2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN2C(=O)CC(c3ccc4c(c3)OCO4)Sc3ccccc32)no1
InChIInChI=1S/C22H19N3O5S/c1-13-8-20(24-30-13)23-21(26)11-25-15-4-2-3-5-18(15)31-19(10-22(25)27)14-6-7-16-17(9-14)29-12-28-16/h2-9,19H,10-12H2,1H3,(H,23,24,26)
InChIKeyIEDWOCYVSJAZRA-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.92
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 43953783) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID43953783
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN2C(=O)CC(c3ccc4c(c3)OCO4)Sc3ccccc32)no1
InChIInChI=1S/C22H19N3O5S/c1-13-8-20(24-30-13)23-21(26)11-25-15-4-2-3-5-18(15)31-19(10-22(25)27)14-6-7-16-17(9-14)29-12-28-16/h2-9,19H,10-12H2,1H3,(H,23,24,26)
InChIKeyIEDWOCYVSJAZRA-UHFFFAOYSA-N
XLogP3.92
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16798367
N-(5-methyl-1,2-oxazol-3-yl)-2-[(2S)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 41060555
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide
CID 43953765
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443231
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27444537
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878131
2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953815
N-(3-acetamidophenyl)-2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 51568429
N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878210
N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504732
N-(4-acetylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878136
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 43953783) is 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CN2C(=O)CC(c3ccc4c(c3)OCO4)Sc3ccccc32)no1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is IEDWOCYVSJAZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-13-8-20(24-30-13)23-21(26)11-25-15-4-2-3-5-18(15)31-19(10-22(25)27)14-6-7-16-17(9-14)29-12-28-16/h2-9,19H,10-12H2,1H3,(H,23,24,26).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 437.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 43953783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).