propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

C31H35N5O5S2 — CID 137411969

About propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137411969) has the molecular formula C31H35N5O5S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
• PubChem CID: 137411969
• Molecular Formula: C31H35N5O5S2
• Molecular Weight: 621.79 g/mol
• Exact Mass: 621.21
• IUPAC Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(CNC(=O)Cc4ccncc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
• InChI: InChI=1S/C31H35N5O5S2/c1-20(2)41-30(38)35-24-9-7-23(8-10-24)29-34-19-26(42-29)25-11-6-22(16-27(25)43(39,40)36-31(3,4)5)18-33-28(37)17-21-12-14-32-15-13-21/h6-16,19-20,36H,17-18H2,1-5H3,(H,33,37)(H,35,38)
• InChIKey: KWHWHUARIZVCAO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.79
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137411969) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

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

The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(CNC(=O)Cc4ccncc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.

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

The InChIKey is KWHWHUARIZVCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5S2/c1-20(2)41-30(38)35-24-9-7-23(8-10-24)29-34-19-26(42-29)25-11-6-22(16-27(25)43(39,40)36-31(3,4)5)18-33-28(37)17-21-12-14-32-15-13-21/h6-16,19-20,36H,17-18H2,1-5H3,(H,33,37)(H,35,38).

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 621.79 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 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-[[(2-pyridin-4-ylacetyl)amino]methyl]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137411969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).