tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

C32H44F3N5OSSn — CID 162100609

About tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole

tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (PubChem CID 162100609) has the molecular formula C32H44F3N5OSSn and a molecular weight of 722.51 g/mol. Its IUPAC name is tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
• PubChem CID: 162100609
• Molecular Formula: C32H44F3N5OSSn
• Molecular Weight: 722.51 g/mol
• Exact Mass: 723.22
• IUPAC Name: tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2c(F)c(F)c(F)c(-c3nccs3)c2o1
• InChI: InChI=1S/C15H13F3N4OS.C5H4N.3C4H9.Sn/c1-7-6-19-2-4-22(7)15-21-12-11(18)10(17)9(16)8(13(12)23-15)14-20-3-5-24-14;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5,7,19H,2,4,6H2,1H3;1-4H;3*1,3-4H2,2H3;/t7-;;;;;/m0...../s1
• InChIKey: ZEVHDHGUHFUOHO-CKFHJCMPSA-N
• XLogP: 8.30
• TPSA: 67.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.51
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?

The IUPAC name of tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole (CID 162100609) is tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole.

What is the SMILES notation for tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?

The canonical SMILES for tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is CCCC[Sn](CCCC)(CCCC)c1ccccn1.C[C@H]1CNCCN1c1nc2c(F)c(F)c(F)c(-c3nccs3)c2o1.

What is the InChIKey of tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?

The InChIKey is ZEVHDHGUHFUOHO-CKFHJCMPSA-N. The full InChI is InChI=1S/C15H13F3N4OS.C5H4N.3C4H9.Sn/c1-7-6-19-2-4-22(7)15-21-12-11(18)10(17)9(16)8(13(12)23-15)14-20-3-5-24-14;1-2-4-6-5-3-1;3*1-3-4-2;/h3,5,7,19H,2,4,6H2,1H3;1-4H;3*1,3-4H2,2H3;/t7-;;;;;/m0...../s1.

What are the key properties of tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole?

tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole has a molecular weight of 722.51 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tributyl(pyridin-2-yl)stannane;4,5,6-trifluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 162100609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).