tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate

C27H32N2O3S — CID 66836050

About tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate

tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate (PubChem CID 66836050) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate
• PubChem CID: 66836050
• Molecular Formula: C27H32N2O3S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.21
• IUPAC Name: tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate
• SMILES: CN1CCC(OC(c2cccc(/C=C/C(=O)OC(C)(C)C)c2)c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C27H32N2O3S/c1-27(2,3)32-24(30)13-12-19-8-7-9-20(18-19)25(31-21-14-16-29(4)17-15-21)26-28-22-10-5-6-11-23(22)33-26/h5-13,18,21,25H,14-17H2,1-4H3/b13-12+
• InChIKey: TUEIOMCCHSPEST-OUKQBFOZSA-N
• XLogP: 5.85
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• 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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate?

The IUPAC name of tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate (CID 66836050) is tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate.

What is the SMILES notation for tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate?

The canonical SMILES for tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate is CN1CCC(OC(c2cccc(/C=C/C(=O)OC(C)(C)C)c2)c2nc3ccccc3s2)CC1.

What is the InChIKey of tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate?

The InChIKey is TUEIOMCCHSPEST-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-27(2,3)32-24(30)13-12-19-8-7-9-20(18-19)25(31-21-14-16-29(4)17-15-21)26-28-22-10-5-6-11-23(22)33-26/h5-13,18,21,25H,14-17H2,1-4H3/b13-12+.

What are the key properties of tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate?

tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate has a molecular weight of 464.63 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 66836050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).