2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide

C22H20N4O4S2 — CID 25325947

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H20N4O4S2/c1-15(27)26-12-10-16-4-2-3-5-19(16)20(26)14-21(28)24-17-6-8-18(9-7-17)32(29,30)25-22-23-11-13-31-22/h2-13,20H,14H2,1H3,(H,23,25)(H,24,28)/t20-/m0/s1
InChIKeyGHHLFANCWNGGOJ-FQEVSTJZSA-N
MW468.56 g/mol
LogP3.85
Rot. Bonds6

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 25325947) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
PubChem CID25325947
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H20N4O4S2/c1-15(27)26-12-10-16-4-2-3-5-19(16)20(26)14-21(28)24-17-6-8-18(9-7-17)32(29,30)25-22-23-11-13-31-22/h2-13,20H,14H2,1H3,(H,23,25)(H,24,28)/t20-/m0/s1
InChIKeyGHHLFANCWNGGOJ-FQEVSTJZSA-N
XLogP3.85
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 42934924
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide
CID 43062362
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 94822682
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51707772
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 43067104
3,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 17368902
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide
CID 51938187
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide
CID 60552694
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 39996305
2-(4-phenylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 4511693
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide
CID 51938149

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide (CID 25325947) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is GHHLFANCWNGGOJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-15(27)26-12-10-16-4-2-3-5-19(16)20(26)14-21(28)24-17-6-8-18(9-7-17)32(29,30)25-22-23-11-13-31-22/h2-13,20H,14H2,1H3,(H,23,25)(H,24,28)/t20-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 468.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 25325947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).