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

C27H32N2O3S — CID 66836050

IUPACtert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate
SMILESCN1CCC(OC(c2cccc(/C=C/C(=O)OC(C)(C)C)c2)c2nc3ccccc3s2)CC1
InChIInChI=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+
InChIKeyTUEIOMCCHSPEST-OUKQBFOZSA-N
MW464.63 g/mol
LogP5.85
Rot. Bonds6

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 Nametert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate
PubChem CID66836050
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Nametert-butyl (E)-3-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enoate
SMILESCN1CCC(OC(c2cccc(/C=C/C(=O)OC(C)(C)C)c2)c2nc3ccccc3s2)CC1
InChIInChI=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+
InChIKeyTUEIOMCCHSPEST-OUKQBFOZSA-N
XLogP5.85
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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).