5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole

C21H22F2N4O2S — CID 160591467

About 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole

5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole (PubChem CID 160591467) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
• PubChem CID: 160591467
• Molecular Formula: C21H22F2N4O2S
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.14
• IUPAC Name: 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
• SMILES: Cc1cc(F)cc2[nH]c(=S)oc12.Cc1cc(F)cc2nc(N3CCNC[C@@H]3C)oc12
• InChI: InChI=1S/C13H16FN3O.C8H6FNOS/c1-8-5-10(14)6-11-12(8)18-13(16-11)17-4-3-15-7-9(17)2;1-4-2-5(9)3-6-7(4)11-8(12)10-6/h5-6,9,15H,3-4,7H2,1-2H3;2-3H,1H3,(H,10,12)/t9-;/m0./s1
• InChIKey: RDBQPWNOJRYXSH-FVGYRXGTSA-N
• XLogP: 5.01
• TPSA: 70.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?

The IUPAC name of 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole (CID 160591467) is 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole.

What is the SMILES notation for 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?

The canonical SMILES for 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole is Cc1cc(F)cc2[nH]c(=S)oc12.Cc1cc(F)cc2nc(N3CCNC[C@@H]3C)oc12.

What is the InChIKey of 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?

The InChIKey is RDBQPWNOJRYXSH-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H16FN3O.C8H6FNOS/c1-8-5-10(14)6-11-12(8)18-13(16-11)17-4-3-15-7-9(17)2;1-4-2-5(9)3-6-7(4)11-8(12)10-6/h5-6,9,15H,3-4,7H2,1-2H3;2-3H,1H3,(H,10,12)/t9-;/m0./s1.

What are the key properties of 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?

5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole has a molecular weight of 432.50 g/mol, XLogP of 5.01, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 160591467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).