3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C26H30ClF3N4O5S2 — CID 121313323

About 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121313323) has the molecular formula C26H30ClF3N4O5S2 and a molecular weight of 635.13 g/mol. Its IUPAC name is 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 121313323
• Molecular Formula: C26H30ClF3N4O5S2
• Molecular Weight: 635.13 g/mol
• Exact Mass: 634.13
• IUPAC Name: 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: C[C@@H](CF)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCC2)c(C(F)F)c1Cl
• InChI: InChI=1S/C26H30ClF3N4O5S2/c1-13(12-28)34-41(37,38)17-9-8-15(19(20(17)27)22(29)30)21-16(10-14-6-4-5-7-14)31-24(40-21)23-33-32-18(39-23)11-26(2,3)25(35)36/h8-9,13-14,22,34H,4-7,10-12H2,1-3H3,(H,35,36)/t13-/m0/s1
• InChIKey: ULXBGTKVTZMBNF-ZDUSSCGKSA-N
• XLogP: 6.47
• TPSA: 135.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.13
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121313323) is 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is C[C@@H](CF)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCC2)c(C(F)F)c1Cl.

What is the InChIKey of 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is ULXBGTKVTZMBNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H30ClF3N4O5S2/c1-13(12-28)34-41(37,38)17-9-8-15(19(20(17)27)22(29)30)21-16(10-14-6-4-5-7-14)31-24(40-21)23-33-32-18(39-23)11-26(2,3)25(35)36/h8-9,13-14,22,34H,4-7,10-12H2,1-3H3,(H,35,36)/t13-/m0/s1.

What are the key properties of 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 635.13 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1-fluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclopentylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121313323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).