N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C25H24N2O3S — CID 20878126

IUPACN-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1
InChIInChI=1S/C25H24N2O3S/c1-2-30-20-14-12-19(13-15-20)26-24(28)17-27-21-10-6-7-11-22(21)31-23(16-25(27)29)18-8-4-3-5-9-18/h3-15,23H,2,16-17H2,1H3,(H,26,28)
InChIKeyYKUZVRAVNCBNBQ-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.29
Rot. Bonds6

About N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 20878126) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID20878126
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC NameN-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1
InChIInChI=1S/C25H24N2O3S/c1-2-30-20-14-12-19(13-15-20)26-24(28)17-27-21-10-6-7-11-22(21)31-23(16-25(27)29)18-8-4-3-5-9-18/h3-15,23H,2,16-17H2,1H3,(H,26,28)
InChIKeyYKUZVRAVNCBNBQ-UHFFFAOYSA-N
XLogP5.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27652826
N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504732
N-(4-butylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953632
N-(4-acetylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878136
N-(4-ethylphenyl)-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874910
N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874909
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129
2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 40775347
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-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 41060553
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-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878210

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 20878126) is N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is YKUZVRAVNCBNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-2-30-20-14-12-19(13-15-20)26-24(28)17-27-21-10-6-7-11-22(21)31-23(16-25(27)29)18-8-4-3-5-9-18/h3-15,23H,2,16-17H2,1H3,(H,26,28).
What are the key properties of N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 432.55 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20878126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).