benzyl N-[3-(tert-butylsulfamoyl)-4-[2-[2-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate

C32H36N4O7S2 — CID 137412028

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

benzyl N-[3-(tert-butylsulfamoyl)-4-[2-[2-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 137412028) has the molecular formula C32H36N4O7S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is benzyl N-[3-(tert-butylsulfamoyl)-4-[2-[2-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(tert-butylsulfamoyl)-4-[2-[2-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
• PubChem CID: 137412028
• Molecular Formula: C32H36N4O7S2
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.20
• IUPAC Name: benzyl N-[3-(tert-butylsulfamoyl)-4-[2-[2-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
• SMILES: COc1cc(NC(=O)OC(C)C)ccc1-c1ncc(-c2ccc(NC(=O)OCc3ccccc3)cc2S(=O)(=O)NC(C)(C)C)s1
• InChI: InChI=1S/C32H36N4O7S2/c1-20(2)43-31(38)35-22-12-14-24(26(16-22)41-6)29-33-18-27(44-29)25-15-13-23(17-28(25)45(39,40)36-32(3,4)5)34-30(37)42-19-21-10-8-7-9-11-21/h7-18,20,36H,19H2,1-6H3,(H,34,37)(H,35,38)
• InChIKey: UMJZBFFPBHPEDC-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 144.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl N-[3-(tert-butylsulfamoyl)-4-[2-[2-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate (CID 137412028) is benzyl N-[3-(tert-butylsulfamoyl)-4-[2-[2-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate.

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

The canonical SMILES for benzyl N-[3-(tert-butylsulfamoyl)-4-[2-[2-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate is COc1cc(NC(=O)OC(C)C)ccc1-c1ncc(-c2ccc(NC(=O)OCc3ccccc3)cc2S(=O)(=O)NC(C)(C)C)s1.

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

The InChIKey is UMJZBFFPBHPEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O7S2/c1-20(2)43-31(38)35-22-12-14-24(26(16-22)41-6)29-33-18-27(44-29)25-15-13-23(17-28(25)45(39,40)36-32(3,4)5)34-30(37)42-19-21-10-8-7-9-11-21/h7-18,20,36H,19H2,1-6H3,(H,34,37)(H,35,38).

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

benzyl N-[3-(tert-butylsulfamoyl)-4-[2-[2-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 652.80 g/mol, XLogP of 7.27, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(tert-butylsulfamoyl)-4-[2-[2-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 137412028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).