[1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate

C29H32F3N5O5S2 — CID 121311911

About [1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate

[1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate (PubChem CID 121311911) has the molecular formula C29H32F3N5O5S2 and a molecular weight of 651.73 g/mol. Its IUPAC name is [1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate.

Molecular Properties

• Compound Name: [1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate
• PubChem CID: 121311911
• Molecular Formula: C29H32F3N5O5S2
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.18
• IUPAC Name: [1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)OC=O)n3)nc2CC2CCCCC2)c2ccncc12)C(F)(F)F
• InChI: InChI=1S/C29H32F3N5O5S2/c1-17(29(30,31)32)37-44(39,40)23-10-9-20(19-11-12-33-15-21(19)23)25-22(13-18-7-5-4-6-8-18)34-27(43-25)26-35-24(42-36-26)14-28(2,3)41-16-38/h9-12,15-18,37H,4-8,13-14H2,1-3H3/t17-/m0/s1
• InChIKey: JZMTUUPNTYEHML-KRWDZBQOSA-N
• XLogP: 6.25
• TPSA: 137.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate (CID 121311911) is [1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate.

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

The canonical SMILES for [1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate is C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)OC=O)n3)nc2CC2CCCCC2)c2ccncc12)C(F)(F)F.

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

The InChIKey is JZMTUUPNTYEHML-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H32F3N5O5S2/c1-17(29(30,31)32)37-44(39,40)23-10-9-20(19-11-12-33-15-21(19)23)25-22(13-18-7-5-4-6-8-18)34-27(43-25)26-35-24(42-36-26)14-28(2,3)41-16-38/h9-12,15-18,37H,4-8,13-14H2,1-3H3/t17-/m0/s1.

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

[1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate has a molecular weight of 651.73 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-(cyclohexylmethyl)-5-[8-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate is sourced from PubChem (CID 121311911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).