N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide

C31H40N4O6S3 — CID 118188738

About N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide

N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide (PubChem CID 118188738) has the molecular formula C31H40N4O6S3 and a molecular weight of 660.88 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 118188738
• Molecular Formula: C31H40N4O6S3
• Molecular Weight: 660.88 g/mol
• Exact Mass: 660.21
• IUPAC Name: N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide
• SMILES: CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(=O)N2CCC(C)CC2)c2ccccc12
• InChI: InChI=1S/C31H40N4O6S3/c1-5-31(3,4)34-44(40,41)25-11-10-24(22-8-6-7-9-23(22)25)27-26(30(37)35-16-12-20(2)13-17-35)33-29(42-27)28(36)32-21-14-18-43(38,39)19-15-21/h6-11,20-21,34H,5,12-19H2,1-4H3,(H,32,36)
• InChIKey: HFFUOJONZMLNPN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 142.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide (CID 118188738) is N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide is CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(=O)N2CCC(C)CC2)c2ccccc12.

What is the InChIKey of N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

The InChIKey is HFFUOJONZMLNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6S3/c1-5-31(3,4)34-44(40,41)25-11-10-24(22-8-6-7-9-23(22)25)27-26(30(37)35-16-12-20(2)13-17-35)33-29(42-27)28(36)32-21-14-18-43(38,39)19-15-21/h6-11,20-21,34H,5,12-19H2,1-4H3,(H,32,36).

What are the key properties of N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide?

N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide has a molecular weight of 660.88 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothian-4-yl)-5-[4-(2-methylbutan-2-ylsulfamoyl)naphthalen-1-yl]-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118188738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).