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

C30H39N5O6S2 — CID 146539257

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 146539257) has the molecular formula C30H39N5O6S2 and a molecular weight of 629.81 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
• PubChem CID: 146539257
• Molecular Formula: C30H39N5O6S2
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.23
• IUPAC Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OC[C@H]4CCCCN4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
• InChI: InChI=1S/C30H39N5O6S2/c1-19(2)41-29(37)33-21-11-9-20(10-12-21)27-32-17-25(42-27)24-14-13-22(16-26(24)43(38,39)35-30(3,4)5)34-28(36)40-18-23-8-6-7-15-31-23/h9-14,16-17,19,23,31,35H,6-8,15,18H2,1-5H3,(H,33,37)(H,34,36)/t23-/m1/s1
• InChIKey: GLJNWCZDUKXQLD-HSZRJFAPSA-N
• XLogP: 6.20
• TPSA: 147.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 146539257) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

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

The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)OC[C@H]4CCCCN4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.

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

The InChIKey is GLJNWCZDUKXQLD-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H39N5O6S2/c1-19(2)41-29(37)33-21-11-9-20(10-12-21)27-32-17-25(42-27)24-14-13-22(16-26(24)43(38,39)35-30(3,4)5)34-28(36)40-18-23-8-6-7-15-31-23/h9-14,16-17,19,23,31,35H,6-8,15,18H2,1-5H3,(H,33,37)(H,34,36)/t23-/m1/s1.

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 629.81 g/mol, XLogP of 6.20, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 146539257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).