3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one

C36H45FN4O2S — CID 19437856

About 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one

3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one (PubChem CID 19437856) has the molecular formula C36H45FN4O2S and a molecular weight of 616.85 g/mol. Its IUPAC name is 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
• PubChem CID: 19437856
• Molecular Formula: C36H45FN4O2S
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.32
• IUPAC Name: 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
• SMILES: COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3CCN2CCC(Cc3ccc(F)cc3)CC2)CC1
• InChI: InChI=1S/C36H45FN4O2S/c1-43-34-8-3-2-7-32(34)40-23-20-38(21-24-40)17-5-4-6-28-11-14-33-35(27-28)44-36(42)41(33)25-22-39-18-15-30(16-19-39)26-29-9-12-31(37)13-10-29/h2-3,7-14,27,30H,4-6,15-26H2,1H3
• InChIKey: BXYAUJPOAKHXCW-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 40.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?

The IUPAC name of 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one (CID 19437856) is 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one.

What is the SMILES notation for 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?

The canonical SMILES for 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one is COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3CCN2CCC(Cc3ccc(F)cc3)CC2)CC1.

What is the InChIKey of 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?

The InChIKey is BXYAUJPOAKHXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN4O2S/c1-43-34-8-3-2-7-32(34)40-23-20-38(21-24-40)17-5-4-6-28-11-14-33-35(27-28)44-36(42)41(33)25-22-39-18-15-30(16-19-39)26-29-9-12-31(37)13-10-29/h2-3,7-14,27,30H,4-6,15-26H2,1H3.

What are the key properties of 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?

3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one has a molecular weight of 616.85 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 19437856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).