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

C25H24N2O4S — CID 20878129

IUPACN-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1OC
InChIInChI=1S/C25H24N2O4S/c1-30-20-13-12-18(14-21(20)31-2)26-24(28)16-27-19-10-6-7-11-22(19)32-23(15-25(27)29)17-8-4-3-5-9-17/h3-14,23H,15-16H2,1-2H3,(H,26,28)
InChIKeyLCXQNEPVWNVJJB-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.91
Rot. Bonds6

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

N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 20878129) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID20878129
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1OC
InChIInChI=1S/C25H24N2O4S/c1-30-20-13-12-18(14-21(20)31-2)26-24(28)16-27-19-10-6-7-11-22(19)32-23(15-25(27)29)17-8-4-3-5-9-17/h3-14,23H,15-16H2,1-2H3,(H,26,28)
InChIKeyLCXQNEPVWNVJJB-UHFFFAOYSA-N
XLogP4.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 98142818
N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878210
N-(3-acetamidophenyl)-2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 51568429
N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40775373
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 41060553
2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 43953675
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
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
N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878250
N-(3-chloro-4-methylphenyl)-2-[(2S)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27536524

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 20878129) is N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is COc1ccc(NC(=O)CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is LCXQNEPVWNVJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-30-20-13-12-18(14-21(20)31-2)26-24(28)16-27-19-10-6-7-11-22(19)32-23(15-25(27)29)17-8-4-3-5-9-17/h3-14,23H,15-16H2,1-2H3,(H,26,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 448.54 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20878129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).