tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate

C22H28BrF3N4O4S — CID 68992686

About tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate (PubChem CID 68992686) has the molecular formula C22H28BrF3N4O4S and a molecular weight of 581.46 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate
• PubChem CID: 68992686
• Molecular Formula: C22H28BrF3N4O4S
• Molecular Weight: 581.46 g/mol
• Exact Mass: 580.10
• IUPAC Name: tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)nc1)CN(C(=O)OC(C)(C)C)c1ncc(Br)s1
• InChI: InChI=1S/C22H28BrF3N4O4S/c1-20(2,3)33-18(31)29-14(9-13-7-8-15(27-10-13)22(24,25)26)12-30(17-28-11-16(23)35-17)19(32)34-21(4,5)6/h7-8,10-11,14H,9,12H2,1-6H3,(H,29,31)
• InChIKey: IOTCGLDSBJUCRO-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.46
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate?

The IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate (CID 68992686) is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]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]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)nc1)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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate?

The InChIKey is IOTCGLDSBJUCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF3N4O4S/c1-20(2,3)33-18(31)29-14(9-13-7-8-15(27-10-13)22(24,25)26)12-30(17-28-11-16(23)35-17)19(32)34-21(4,5)6/h7-8,10-11,14H,9,12H2,1-6H3,(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]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate?

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate has a molecular weight of 581.46 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate is sourced from PubChem (CID 68992686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).