tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate

C31H44N6O6S2 — CID 166513638

About tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate

tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate (PubChem CID 166513638) has the molecular formula C31H44N6O6S2 and a molecular weight of 660.86 g/mol. Its IUPAC name is tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate
• PubChem CID: 166513638
• Molecular Formula: C31H44N6O6S2
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.28
• IUPAC Name: tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate
• SMILES: CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(Nc4ccn(C(=O)OC(C)(C)C)n4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
• InChI: InChI=1S/C31H44N6O6S2/c1-19(2)42-28(38)34-21-11-9-20(10-12-21)27-32-18-24(44-27)23-14-13-22(17-25(23)45(40,41)36-30(3,4)5)33-26-15-16-37(35-26)29(39)43-31(6,7)8/h13-21,36H,9-12H2,1-8H3,(H,33,35)(H,34,38)
• InChIKey: DKSVULOLFQBYLD-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 153.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate (CID 166513638) is tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate is CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(Nc4ccn(C(=O)OC(C)(C)C)n4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.

What is the InChIKey of tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate?

The InChIKey is DKSVULOLFQBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O6S2/c1-19(2)42-28(38)34-21-11-9-20(10-12-21)27-32-18-24(44-27)23-14-13-22(17-25(23)45(40,41)36-30(3,4)5)33-26-15-16-37(35-26)29(39)43-31(6,7)8/h13-21,36H,9-12H2,1-8H3,(H,33,35)(H,34,38).

What are the key properties of tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate?

tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate has a molecular weight of 660.86 g/mol, XLogP of 6.77, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate is sourced from PubChem (CID 166513638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).