(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one

C27H25N3O2S — CID 46547250

About (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one

(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 46547250) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 46547250
• Molecular Formula: C27H25N3O2S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.17
• IUPAC Name: (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(OCc2ccccn2)cc1)N1CCC(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C27H25N3O2S/c31-26(13-10-20-8-11-23(12-9-20)32-19-22-5-3-4-16-28-22)30-17-14-21(15-18-30)27-29-24-6-1-2-7-25(24)33-27/h1-13,16,21H,14-15,17-19H2/b13-10+
• InChIKey: BLPKFWUOSMNLQT-JLHYYAGUSA-N
• XLogP: 5.69
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one (CID 46547250) is (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccccn2)cc1)N1CCC(c2nc3ccccc3s2)CC1.

What is the InChIKey of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?

The InChIKey is BLPKFWUOSMNLQT-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H25N3O2S/c31-26(13-10-20-8-11-23(12-9-20)32-19-22-5-3-4-16-28-22)30-17-14-21(15-18-30)27-29-24-6-1-2-7-25(24)33-27/h1-13,16,21H,14-15,17-19H2/b13-10+.

What are the key properties of (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?

(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 455.58 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 46547250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).