N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C24H29N3O4S2 — CID 53087919

IUPACN-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
InChIInChI=1S/C24H29N3O4S2/c1-2-18-6-8-19(9-7-18)25-23(28)17-27-21-16-20(10-11-22(21)32-15-12-24(27)29)33(30,31)26-13-4-3-5-14-26/h6-11,16H,2-5,12-15,17H2,1H3,(H,25,28)
InChIKeyNYGHNQYJOCACBX-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.89
Rot. Bonds6

About N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 53087919) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID53087919
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC NameN-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
InChIInChI=1S/C24H29N3O4S2/c1-2-18-6-8-19(9-7-18)25-23(28)17-27-21-16-20(10-11-22(21)32-15-12-24(27)29)33(30,31)26-13-4-3-5-14-26/h6-11,16H,2-5,12-15,17H2,1H3,(H,25,28)
InChIKeyNYGHNQYJOCACBX-UHFFFAOYSA-N
XLogP3.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903155
N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122334
N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53087910
N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 53087963
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(4-ethylphenyl)acetamide
CID 20877242
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7819713
N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903189
N-(3-methoxyphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20903114
N-(4-ethylphenyl)-2-(2-oxo-5-piperidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170608
2-(2-oxo-6-piperidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20958734
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide
CID 53122528
N-(4-fluorophenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903157

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 53087919) is N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is CCc1ccc(NC(=O)CN2C(=O)CCSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is NYGHNQYJOCACBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-2-18-6-8-19(9-7-18)25-23(28)17-27-21-16-20(10-11-22(21)32-15-12-24(27)29)33(30,31)26-13-4-3-5-14-26/h6-11,16H,2-5,12-15,17H2,1H3,(H,25,28).
What are the key properties of N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 487.65 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 53087919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).