5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

C23H27ClF5N3O4S2 — CID 118185969

About 5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (PubChem CID 118185969) has the molecular formula C23H27ClF5N3O4S2 and a molecular weight of 604.06 g/mol. Its IUPAC name is 5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 118185969
• Molecular Formula: C23H27ClF5N3O4S2
• Molecular Weight: 604.06 g/mol
• Exact Mass: 603.11
• IUPAC Name: 5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CCC2)c(C(F)F)c1Cl)C(F)(F)F
• InChI: InChI=1S/C23H27ClF5N3O4S2/c1-11(23(27,28)29)32-38(35,36)15-8-7-13(16(17(15)24)19(25)26)18-14(9-12-5-4-6-12)31-21(37-18)20(33)30-10-22(2,3)34/h7-8,11-12,19,32,34H,4-6,9-10H2,1-3H3,(H,30,33)/t11-/m0/s1
• InChIKey: CSHRGPQZXCWPQN-NSHDSACASA-N
• XLogP: 5.47
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.06
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (CID 118185969) is 5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for 5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CCC2)c(C(F)F)c1Cl)C(F)(F)F.

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

The InChIKey is CSHRGPQZXCWPQN-NSHDSACASA-N. The full InChI is InChI=1S/C23H27ClF5N3O4S2/c1-11(23(27,28)29)32-38(35,36)15-8-7-13(16(17(15)24)19(25)26)18-14(9-12-5-4-6-12)31-21(37-18)20(33)30-10-22(2,3)34/h7-8,11-12,19,32,34H,4-6,9-10H2,1-3H3,(H,30,33)/t11-/m0/s1.

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

5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide has a molecular weight of 604.06 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).