propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C25H34N6O4S2 — CID 155100754

About propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 155100754) has the molecular formula C25H34N6O4S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 155100754
• Molecular Formula: C25H34N6O4S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.21
• IUPAC Name: propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: CCNS(=O)(=O)c1cc(Nc2ncc(C)[nH]2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1
• InChI: InChI=1S/C25H34N6O4S2/c1-5-28-37(33,34)22-12-19(30-24-27-13-16(4)29-24)10-11-20(22)21-14-26-23(36-21)17-6-8-18(9-7-17)31-25(32)35-15(2)3/h10-15,17-18,28H,5-9H2,1-4H3,(H,31,32)(H2,27,29,30)
• InChIKey: WJMJDGVMYUGPLL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 155100754) is propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CCNS(=O)(=O)c1cc(Nc2ncc(C)[nH]2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.

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

The InChIKey is WJMJDGVMYUGPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S2/c1-5-28-37(33,34)22-12-19(30-24-27-13-16(4)29-24)10-11-20(22)21-14-26-23(36-21)17-6-8-18(9-7-17)31-25(32)35-15(2)3/h10-15,17-18,28H,5-9H2,1-4H3,(H,31,32)(H2,27,29,30).

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

propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 546.72 g/mol, XLogP of 5.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 155100754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).