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

C27H37N5O4S2 — CID 155115440

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 155115440) has the molecular formula C27H37N5O4S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 155115440
• Molecular Formula: C27H37N5O4S2
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.23
• IUPAC Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: Cc1[nH]ncc1-c1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C27H37N5O4S2/c1-16(2)36-26(33)30-20-10-7-18(8-11-20)25-28-15-23(37-25)21-12-9-19(22-14-29-31-17(22)3)13-24(21)38(34,35)32-27(4,5)6/h9,12-16,18,20,32H,7-8,10-11H2,1-6H3,(H,29,31)(H,30,33)
• InChIKey: USHVHKYCHKKYGF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 155115440) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-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-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is Cc1[nH]ncc1-c1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.

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

The InChIKey is USHVHKYCHKKYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4S2/c1-16(2)36-26(33)30-20-10-7-18(8-11-20)25-28-15-23(37-25)21-12-9-19(22-14-29-31-17(22)3)13-24(21)38(34,35)32-27(4,5)6/h9,12-16,18,20,32H,7-8,10-11H2,1-6H3,(H,29,31)(H,30,33).

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 559.76 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 155115440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).