4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide

C27H32F3N3O4S2 — CID 118185878

About 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide

4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide (PubChem CID 118185878) has the molecular formula C27H32F3N3O4S2 and a molecular weight of 583.70 g/mol. Its IUPAC name is 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
• PubChem CID: 118185878
• Molecular Formula: C27H32F3N3O4S2
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.18
• IUPAC Name: 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCC(C)(C)O)nc2CC2CCC2)c2ccccc12)C(F)(F)F
• InChI: InChI=1S/C27H32F3N3O4S2/c1-16(27(28,29)30)33-39(36,37)22-12-11-20(18-9-4-5-10-19(18)22)23-21(15-17-7-6-8-17)32-25(38-23)24(34)31-14-13-26(2,3)35/h4-5,9-12,16-17,33,35H,6-8,13-15H2,1-3H3,(H,31,34)/t16-/m0/s1
• InChIKey: YEJHHNDMPKXEBP-INIZCTEOSA-N
• XLogP: 5.43
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide (CID 118185878) is 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide is C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCC(C)(C)O)nc2CC2CCC2)c2ccccc12)C(F)(F)F.

What is the InChIKey of 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?

The InChIKey is YEJHHNDMPKXEBP-INIZCTEOSA-N. The full InChI is InChI=1S/C27H32F3N3O4S2/c1-16(27(28,29)30)33-39(36,37)22-12-11-20(18-9-4-5-10-19(18)22)23-21(15-17-7-6-8-17)32-25(38-23)24(34)31-14-13-26(2,3)35/h4-5,9-12,16-17,33,35H,6-8,13-15H2,1-3H3,(H,31,34)/t16-/m0/s1.

What are the key properties of 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide?

4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 583.70 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).