propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

C30H40N6O5S2 — CID 146539258

About propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 146539258) has the molecular formula C30H40N6O5S2 and a molecular weight of 628.82 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
• PubChem CID: 146539258
• Molecular Formula: C30H40N6O5S2
• Molecular Weight: 628.82 g/mol
• Exact Mass: 628.25
• IUPAC Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)NCC4CCCNC4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
• InChI: InChI=1S/C30H40N6O5S2/c1-19(2)41-29(38)35-22-10-8-21(9-11-22)27-32-18-25(42-27)24-13-12-23(15-26(24)43(39,40)36-30(3,4)5)34-28(37)33-17-20-7-6-14-31-16-20/h8-13,15,18-20,31,36H,6-7,14,16-17H2,1-5H3,(H,35,38)(H2,33,34,37)
• InChIKey: WIWJVDHCIBUXLB-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 150.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.82
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 146539258) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

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

The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)NCC4CCCNC4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.

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

The InChIKey is WIWJVDHCIBUXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O5S2/c1-19(2)41-29(38)35-22-10-8-21(9-11-22)27-32-18-25(42-27)24-13-12-23(15-26(24)43(39,40)36-30(3,4)5)34-28(37)33-17-20-7-6-14-31-16-20/h8-13,15,18-20,31,36H,6-7,14,16-17H2,1-5H3,(H,35,38)(H2,33,34,37).

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 628.82 g/mol, XLogP of 5.63, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(piperidin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 146539258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).