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

C32H46FN5OSSn — CID 161262723

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

5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane (PubChem CID 161262723) has the molecular formula C32H46FN5OSSn and a molecular weight of 686.53 g/mol. Its IUPAC name is 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-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)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
• PubChem CID: 161262723
• Molecular Formula: C32H46FN5OSSn
• Molecular Weight: 686.53 g/mol
• Exact Mass: 687.24
• IUPAC Name: 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2cc(F)cc(-c3nccs3)c2o1
• InChI: InChI=1S/C15H15FN4OS.C5H4N.3C4H9.Sn/c1-9-8-17-2-4-20(9)15-19-12-7-10(16)6-11(13(12)21-15)14-18-3-5-22-14;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5-7,9,17H,2,4,8H2,1H3;1-4H;3*1,3-4H2,2H3;/t9-;;;;;/m0...../s1
• InChIKey: VCTRCNDRQNVMFW-SADGAIANSA-N
• XLogP: 8.03
• TPSA: 67.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.53
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-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)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane (CID 161262723) is 5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-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)-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)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2cc(F)cc(-c3nccs3)c2o1.

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

The InChIKey is VCTRCNDRQNVMFW-SADGAIANSA-N. The full InChI is InChI=1S/C15H15FN4OS.C5H4N.3C4H9.Sn/c1-9-8-17-2-4-20(9)15-19-12-7-10(16)6-11(13(12)21-15)14-18-3-5-22-14;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5-7,9,17H,2,4,8H2,1H3;1-4H;3*1,3-4H2,2H3;/t9-;;;;;/m0...../s1.

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

5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane has a molecular weight of 686.53 g/mol, XLogP of 8.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane is sourced from PubChem (CID 161262723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).