ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid

C42H66N8O9S4 — CID 161033414

About ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid

ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 161033414) has the molecular formula C42H66N8O9S4 and a molecular weight of 955.30 g/mol. Its IUPAC name is ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 161033414
• Molecular Formula: C42H66N8O9S4
• Molecular Weight: 955.30 g/mol
• Exact Mass: 954.38
• IUPAC Name: ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC.CC.CC.CC.CNC(=O)c1cccc2c1CN(c1nc(C(=O)NS(C)(=O)=O)c(C)s1)CC2.CNC(=O)c1cccc2c1CN(c1nc(C(=O)O)c(C)s1)CC2.CS(N)(=O)=O
• InChI: InChI=1S/C17H20N4O4S2.C16H17N3O3S.4C2H6.CH5NO2S/c1-10-14(16(23)20-27(3,24)25)19-17(26-10)21-8-7-11-5-4-6-12(13(11)9-21)15(22)18-2;1-9-13(15(21)22)18-16(23-9)19-7-6-10-4-3-5-11(12(10)8-19)14(20)17-2;4*1-2;1-5(2,3)4/h4-6H,7-9H2,1-3H3,(H,18,22)(H,20,23);3-5H,6-8H2,1-2H3,(H,17,20)(H,21,22);4*1-2H3;1H3,(H2,2,3,4)
• InChIKey: TZXUIKIAJCDZDA-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 251.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.30
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid (CID 161033414) is ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid is CC.CC.CC.CC.CNC(=O)c1cccc2c1CN(c1nc(C(=O)NS(C)(=O)=O)c(C)s1)CC2.CNC(=O)c1cccc2c1CN(c1nc(C(=O)O)c(C)s1)CC2.CS(N)(=O)=O.

What is the InChIKey of ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is TZXUIKIAJCDZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2.C16H17N3O3S.4C2H6.CH5NO2S/c1-10-14(16(23)20-27(3,24)25)19-17(26-10)21-8-7-11-5-4-6-12(13(11)9-21)15(22)18-2;1-9-13(15(21)22)18-16(23-9)19-7-6-10-4-3-5-11(12(10)8-19)14(20)17-2;4*1-2;1-5(2,3)4/h4-6H,7-9H2,1-3H3,(H,18,22)(H,20,23);3-5H,6-8H2,1-2H3,(H,17,20)(H,21,22);4*1-2H3;1H3,(H2,2,3,4).

What are the key properties of ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid?

ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 955.30 g/mol, XLogP of 6.14, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161033414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).