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

C24H32BrF2N3O4S — CID 67449061

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

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 67449061) has the molecular formula C24H32BrF2N3O4S and a molecular weight of 576.50 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• PubChem CID: 67449061
• Molecular Formula: C24H32BrF2N3O4S
• Molecular Weight: 576.50 g/mol
• Exact Mass: 575.13
• IUPAC Name: tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(C)(F)F)cc1)CN(C(=O)OC(C)(C)C)c1ncc(Br)s1
• InChI: InChI=1S/C24H32BrF2N3O4S/c1-22(2,3)33-20(31)29-17(12-15-8-10-16(11-9-15)24(7,26)27)14-30(19-28-13-18(25)35-19)21(32)34-23(4,5)6/h8-11,13,17H,12,14H2,1-7H3,(H,29,31)/t17-/m1/s1
• InChIKey: QCMSXIVSGFLKTN-QGZVFWFLSA-N
• XLogP: 6.89
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.50
LogP ≤ 5	6.89
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-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 67449061) is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

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

The canonical SMILES for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(C)(F)F)cc1)CN(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-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The InChIKey is QCMSXIVSGFLKTN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H32BrF2N3O4S/c1-22(2,3)33-20(31)29-17(12-15-8-10-16(11-9-15)24(7,26)27)14-30(19-28-13-18(25)35-19)21(32)34-23(4,5)6/h8-11,13,17H,12,14H2,1-7H3,(H,29,31)/t17-/m1/s1.

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

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 576.50 g/mol, XLogP of 6.89, 7 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-[(2R)-3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 67449061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).