tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate

C21H22ClF3N4O4S — CID 121331290

About tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 121331290) has the molecular formula C21H22ClF3N4O4S and a molecular weight of 518.95 g/mol. Its IUPAC name is tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 121331290
• Molecular Formula: C21H22ClF3N4O4S
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.10
• IUPAC Name: tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2nc3c(OC(F)(F)F)c(Cl)cc(-c4nccs4)c3o2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H22ClF3N4O4S/c1-11-10-28(6-7-29(11)19(30)33-20(2,3)4)18-27-14-15(31-18)12(17-26-5-8-34-17)9-13(22)16(14)32-21(23,24)25/h5,8-9,11H,6-7,10H2,1-4H3/t11-/m1/s1
• InChIKey: BQYRRXHNJKTBLQ-LLVKDONJSA-N
• XLogP: 5.95
• TPSA: 80.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate (CID 121331290) is tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc3c(OC(F)(F)F)c(Cl)cc(-c4nccs4)c3o2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is BQYRRXHNJKTBLQ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H22ClF3N4O4S/c1-11-10-28(6-7-29(11)19(30)33-20(2,3)4)18-27-14-15(31-18)12(17-26-5-8-34-17)9-13(22)16(14)32-21(23,24)25/h5,8-9,11H,6-7,10H2,1-4H3/t11-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 518.95 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[5-chloro-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).