3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C27H28F3N5O5S2 — CID 121302210

About 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302210) has the molecular formula C27H28F3N5O5S2 and a molecular weight of 623.68 g/mol. Its IUPAC name is 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 121302210
• Molecular Formula: C27H28F3N5O5S2
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.15
• IUPAC Name: 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c2cnccc12)C(F)(F)F
• InChI: InChI=1S/C27H28F3N5O5S2/c1-14(27(28,29)30)35-42(38,39)20-8-7-17(18-13-31-10-9-16(18)20)22-19(11-15-5-4-6-15)32-24(41-22)23-34-33-21(40-23)12-26(2,3)25(36)37/h7-10,13-15,35H,4-6,11-12H2,1-3H3,(H,36,37)/t14-/m0/s1
• InChIKey: FUGSPZAHNRDKLB-AWEZNQCLSA-N
• XLogP: 5.63
• TPSA: 148.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302210) is 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c2cnccc12)C(F)(F)F.

What is the InChIKey of 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is FUGSPZAHNRDKLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H28F3N5O5S2/c1-14(27(28,29)30)35-42(38,39)20-8-7-17(18-13-31-10-9-16(18)20)22-19(11-15-5-4-6-15)32-24(41-22)23-34-33-21(40-23)12-26(2,3)25(36)37/h7-10,13-15,35H,4-6,11-12H2,1-3H3,(H,36,37)/t14-/m0/s1.

What are the key properties of 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?

3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 623.68 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(cyclobutylmethyl)-5-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-8-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).