[1-[3-[4-(cyclohexylmethyl)-5-[8-(propan-2-ylsulfamoyl)isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate

C29H35N5O5S2 — CID 121311816

About [1-[3-[4-(cyclohexylmethyl)-5-[8-(propan-2-ylsulfamoyl)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-(propan-2-ylsulfamoyl)isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate (PubChem CID 121311816) has the molecular formula C29H35N5O5S2 and a molecular weight of 597.76 g/mol. Its IUPAC name is [1-[3-[4-(cyclohexylmethyl)-5-[8-(propan-2-ylsulfamoyl)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-(propan-2-ylsulfamoyl)isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate
• PubChem CID: 121311816
• Molecular Formula: C29H35N5O5S2
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.21
• IUPAC Name: [1-[3-[4-(cyclohexylmethyl)-5-[8-(propan-2-ylsulfamoyl)isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate
• SMILES: CC(C)NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)OC=O)n3)nc2CC2CCCCC2)c2ccncc12
• InChI: InChI=1S/C29H35N5O5S2/c1-18(2)34-41(36,37)24-11-10-21(20-12-13-30-16-22(20)24)26-23(14-19-8-6-5-7-9-19)31-28(40-26)27-32-25(39-33-27)15-29(3,4)38-17-35/h10-13,16-19,34H,5-9,14-15H2,1-4H3
• InChIKey: LGXSBENGACEEAJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 137.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	5.71
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-(propan-2-ylsulfamoyl)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-(propan-2-ylsulfamoyl)isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate (CID 121311816) is [1-[3-[4-(cyclohexylmethyl)-5-[8-(propan-2-ylsulfamoyl)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-(propan-2-ylsulfamoyl)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-(propan-2-ylsulfamoyl)isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate is CC(C)NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)OC=O)n3)nc2CC2CCCCC2)c2ccncc12.

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

The InChIKey is LGXSBENGACEEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5S2/c1-18(2)34-41(36,37)24-11-10-21(20-12-13-30-16-22(20)24)26-23(14-19-8-6-5-7-9-19)31-28(40-26)27-32-25(39-33-27)15-29(3,4)38-17-35/h10-13,16-19,34H,5-9,14-15H2,1-4H3.

What are the key properties of [1-[3-[4-(cyclohexylmethyl)-5-[8-(propan-2-ylsulfamoyl)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-(propan-2-ylsulfamoyl)isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate has a molecular weight of 597.76 g/mol, XLogP of 5.71, 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-(propan-2-ylsulfamoyl)isoquinolin-5-yl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-yl] formate is sourced from PubChem (CID 121311816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).