propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C32H40N4O4S2 — CID 155115312

About propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 155115312) has the molecular formula C32H40N4O4S2 and a molecular weight of 608.83 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 155115312
• Molecular Formula: C32H40N4O4S2
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.25
• IUPAC Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: Cc1c[nH]c2cc(-c3ccc(-c4cnc(C5CCC(NC(=O)OC(C)C)CC5)s4)c(S(=O)(=O)NC(C)(C)C)c3)ccc12
• InChI: InChI=1S/C32H40N4O4S2/c1-19(2)40-31(37)35-24-11-7-21(8-12-24)30-34-18-28(41-30)26-14-10-23(16-29(26)42(38,39)36-32(4,5)6)22-9-13-25-20(3)17-33-27(25)15-22/h9-10,13-19,21,24,33,36H,7-8,11-12H2,1-6H3,(H,35,37)
• InChIKey: KLQIWADCMJAEIH-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 155115312) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is Cc1c[nH]c2cc(-c3ccc(-c4cnc(C5CCC(NC(=O)OC(C)C)CC5)s4)c(S(=O)(=O)NC(C)(C)C)c3)ccc12.

What is the InChIKey of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The InChIKey is KLQIWADCMJAEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4S2/c1-19(2)40-31(37)35-24-11-7-21(8-12-24)30-34-18-28(41-30)26-14-10-23(16-29(26)42(38,39)36-32(4,5)6)22-9-13-25-20(3)17-33-27(25)15-22/h9-10,13-19,21,24,33,36H,7-8,11-12H2,1-6H3,(H,35,37).

What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 608.83 g/mol, XLogP of 7.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 155115312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).