tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate

C23H29BrF3N3O4S — CID 69261763

About tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 69261763) has the molecular formula C23H29BrF3N3O4S and a molecular weight of 580.47 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
• PubChem CID: 69261763
• Molecular Formula: C23H29BrF3N3O4S
• Molecular Weight: 580.47 g/mol
• Exact Mass: 579.10
• IUPAC Name: tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)C(c1ccc(C(F)(F)F)cc1)N(C(=O)OC(C)(C)C)c1ncc(Br)s1
• InChI: InChI=1S/C23H29BrF3N3O4S/c1-13(29-19(31)33-21(2,3)4)17(14-8-10-15(11-9-14)23(25,26)27)30(18-28-12-16(24)35-18)20(32)34-22(5,6)7/h8-13,17H,1-7H3,(H,29,31)
• InChIKey: ROQZHTAYZCKKAU-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.47
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate (CID 69261763) is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate is CC(NC(=O)OC(C)(C)C)C(c1ccc(C(F)(F)F)cc1)N(C(=O)OC(C)(C)C)c1ncc(Br)s1.

What is the InChIKey of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?

The InChIKey is ROQZHTAYZCKKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrF3N3O4S/c1-13(29-19(31)33-21(2,3)4)17(14-8-10-15(11-9-14)23(25,26)27)30(18-28-12-16(24)35-18)20(32)34-22(5,6)7/h8-13,17H,1-7H3,(H,29,31).

What are the key properties of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 580.47 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 69261763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).