tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C24H32BrN3O6S — CID 67145386

About tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 67145386) has the molecular formula C24H32BrN3O6S and a molecular weight of 570.51 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• PubChem CID: 67145386
• Molecular Formula: C24H32BrN3O6S
• Molecular Weight: 570.51 g/mol
• Exact Mass: 569.12
• IUPAC Name: tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)CN(C(=O)OC(C)(C)C)c1ncc(Br)s1
• InChI: InChI=1S/C24H32BrN3O6S/c1-23(2,3)33-21(29)27-16(11-15-7-8-17-18(12-15)32-10-9-31-17)14-28(20-26-13-19(25)35-20)22(30)34-24(4,5)6/h7-8,12-13,16H,9-11,14H2,1-6H3,(H,27,29)/t16-/m0/s1
• InChIKey: URHLXJSDQMGKNS-INIZCTEOSA-N
• XLogP: 5.55
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 67145386) is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)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-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The InChIKey is URHLXJSDQMGKNS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32BrN3O6S/c1-23(2,3)33-21(29)27-16(11-15-7-8-17-18(12-15)32-10-9-31-17)14-28(20-26-13-19(25)35-20)22(30)34-24(4,5)6/h7-8,12-13,16H,9-11,14H2,1-6H3,(H,27,29)/t16-/m0/s1.

What are the key properties of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 570.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 67145386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).