5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane

C33H45F4N5O2SSn — CID 160988868

About 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane

5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane (PubChem CID 160988868) has the molecular formula C33H45F4N5O2SSn and a molecular weight of 770.53 g/mol. Its IUPAC name is 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane.

Molecular Properties

• Compound Name: 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
• PubChem CID: 160988868
• Molecular Formula: C33H45F4N5O2SSn
• Molecular Weight: 770.53 g/mol
• Exact Mass: 771.23
• IUPAC Name: 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2c(OC(F)(F)F)c(F)cc(-c3nccs3)c2o1
• InChI: InChI=1S/C16H14F4N4O2S.C5H4N.3C4H9.Sn/c1-8-7-21-2-4-24(8)15-23-11-12(25-15)9(14-22-3-5-27-14)6-10(17)13(11)26-16(18,19)20;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5-6,8,21H,2,4,7H2,1H3;1-4H;3*1,3-4H2,2H3;/t8-;;;;;/m0...../s1
• InChIKey: TUIUVDHFACVMMN-YXHBPKHSSA-N
• XLogP: 8.92
• TPSA: 76.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.53
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?

The IUPAC name of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane (CID 160988868) is 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane.

What is the SMILES notation for 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?

The canonical SMILES for 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2c(OC(F)(F)F)c(F)cc(-c3nccs3)c2o1.

What is the InChIKey of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?

The InChIKey is TUIUVDHFACVMMN-YXHBPKHSSA-N. The full InChI is InChI=1S/C16H14F4N4O2S.C5H4N.3C4H9.Sn/c1-8-7-21-2-4-24(8)15-23-11-12(25-15)9(14-22-3-5-27-14)6-10(17)13(11)26-16(18,19)20;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5-6,8,21H,2,4,7H2,1H3;1-4H;3*1,3-4H2,2H3;/t8-;;;;;/m0...../s1.

What are the key properties of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane?

5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane has a molecular weight of 770.53 g/mol, XLogP of 8.92, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane is sourced from PubChem (CID 160988868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).