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

C28H38N6O5S2 — CID 137411819

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 137411819) has the molecular formula C28H38N6O5S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
• PubChem CID: 137411819
• Molecular Formula: C28H38N6O5S2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.23
• IUPAC Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)NCCN(C)C)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
• InChI: InChI=1S/C28H38N6O5S2/c1-18(2)39-27(36)32-20-10-8-19(9-11-20)25-30-17-23(40-25)22-13-12-21(31-26(35)29-14-15-34(6)7)16-24(22)41(37,38)33-28(3,4)5/h8-13,16-18,33H,14-15H2,1-7H3,(H,32,36)(H2,29,31,35)
• InChIKey: GIUIVERPNCMBCN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 141.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
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-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 137411819) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]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-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)NCCN(C)C)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-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?

The InChIKey is GIUIVERPNCMBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O5S2/c1-18(2)39-27(36)32-20-10-8-19(9-11-20)25-30-17-23(40-25)22-13-12-21(31-26(35)29-14-15-34(6)7)16-24(22)41(37,38)33-28(3,4)5/h8-13,16-18,33H,14-15H2,1-7H3,(H,32,36)(H2,29,31,35).

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

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 602.78 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 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-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 137411819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).