N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C25H24N2O2S — CID 40504732

IUPACN-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)C[C@H](c3ccccc3)Sc3ccccc32)cc1
InChIInChI=1S/C25H24N2O2S/c1-2-18-12-14-20(15-13-18)26-24(28)17-27-21-10-6-7-11-22(21)30-23(16-25(27)29)19-8-4-3-5-9-19/h3-15,23H,2,16-17H2,1H3,(H,26,28)/t23-/m1/s1
InChIKeyDIBASHCRTCQMRT-HSZRJFAPSA-N
MW416.55 g/mol
LogP5.46
Rot. Bonds5

About N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 40504732) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID40504732
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC NameN-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)C[C@H](c3ccccc3)Sc3ccccc32)cc1
InChIInChI=1S/C25H24N2O2S/c1-2-18-12-14-20(15-13-18)26-24(28)17-27-21-10-6-7-11-22(21)30-23(16-25(27)29)19-8-4-3-5-9-19/h3-15,23H,2,16-17H2,1H3,(H,26,28)/t23-/m1/s1
InChIKeyDIBASHCRTCQMRT-HSZRJFAPSA-N
XLogP5.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-butylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953632
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-(4-acetylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878136
N-(4-ethylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 6623081
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878126
N-(4-ethylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 7117153
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129
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-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953692
2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 92667324
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 41060553

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 40504732) is N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is CCc1ccc(NC(=O)CN2C(=O)C[C@H](c3ccccc3)Sc3ccccc32)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is DIBASHCRTCQMRT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-2-18-12-14-20(15-13-18)26-24(28)17-27-21-10-6-7-11-22(21)30-23(16-25(27)29)19-8-4-3-5-9-19/h3-15,23H,2,16-17H2,1H3,(H,26,28)/t23-/m1/s1.
What are the key properties of N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 40504732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).