[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate

C30H38N6O6S2 — CID 175043481

About [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate

[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate (PubChem CID 175043481) has the molecular formula C30H38N6O6S2 and a molecular weight of 642.80 g/mol. Its IUPAC name is [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate.

Molecular Properties

• Compound Name: [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate
• PubChem CID: 175043481
• Molecular Formula: C30H38N6O6S2
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.23
• IUPAC Name: [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate
• SMILES: CC(C)(C)NS(=O)(=O)c1cc(NC(=O)NCc2ccccn2)ccc1-c1cnc(C2CCC(OC(N)=O)(C3COC3)CC2)s1
• InChI: InChI=1S/C30H38N6O6S2/c1-29(2,3)36-44(39,40)25-14-21(35-28(38)34-15-22-6-4-5-13-32-22)7-8-23(25)24-16-33-26(43-24)19-9-11-30(12-10-19,42-27(31)37)20-17-41-18-20/h4-8,13-14,16,19-20,36H,9-12,15,17-18H2,1-3H3,(H2,31,37)(H2,34,35,38)
• InChIKey: IZANZVPHANSXTN-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 174.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate?

The IUPAC name of [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate (CID 175043481) is [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate.

What is the SMILES notation for [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate?

The canonical SMILES for [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate is CC(C)(C)NS(=O)(=O)c1cc(NC(=O)NCc2ccccn2)ccc1-c1cnc(C2CCC(OC(N)=O)(C3COC3)CC2)s1.

What is the InChIKey of [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate?

The InChIKey is IZANZVPHANSXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6S2/c1-29(2,3)36-44(39,40)25-14-21(35-28(38)34-15-22-6-4-5-13-32-22)7-8-23(25)24-16-33-26(43-24)19-9-11-30(12-10-19,42-27(31)37)20-17-41-18-20/h4-8,13-14,16,19-20,36H,9-12,15,17-18H2,1-3H3,(H2,31,37)(H2,34,35,38).

What are the key properties of [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate?

[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate has a molecular weight of 642.80 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate is sourced from PubChem (CID 175043481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).