5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate

C27H32N2O3S — CID 66836043

About 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate

5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate (PubChem CID 66836043) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate.

Molecular Properties

• Compound Name: 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate
• PubChem CID: 66836043
• Molecular Formula: C27H32N2O3S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.21
• IUPAC Name: 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate
• SMILES: CC(=O)OCCCC=Cc1cccc(C(OC2CCN(C)CC2)c2nc3ccccc3s2)c1
• InChI: InChI=1S/C27H32N2O3S/c1-20(30)31-18-7-3-4-9-21-10-8-11-22(19-21)26(32-23-14-16-29(2)17-15-23)27-28-24-12-5-6-13-25(24)33-27/h4-6,8-13,19,23,26H,3,7,14-18H2,1-2H3
• InChIKey: LGFVHSRFXDABCP-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate?

The IUPAC name of 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate (CID 66836043) is 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate.

What is the SMILES notation for 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate?

The canonical SMILES for 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate is CC(=O)OCCCC=Cc1cccc(C(OC2CCN(C)CC2)c2nc3ccccc3s2)c1.

What is the InChIKey of 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate?

The InChIKey is LGFVHSRFXDABCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-20(30)31-18-7-3-4-9-21-10-8-11-22(19-21)26(32-23-14-16-29(2)17-15-23)27-28-24-12-5-6-13-25(24)33-27/h4-6,8-13,19,23,26H,3,7,14-18H2,1-2H3.

What are the key properties of 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate?

5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate has a molecular weight of 464.63 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-enyl acetate is sourced from PubChem (CID 66836043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).