(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one

C24H21N3OS — CID 42937202

About (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one

(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one (PubChem CID 42937202) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
• PubChem CID: 42937202
• Molecular Formula: C24H21N3OS
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.14
• IUPAC Name: (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
• SMILES: O=C(/C=C/c1cccc2cccnc12)N1CCCCC1c1nc2ccccc2s1
• InChI: InChI=1S/C24H21N3OS/c28-22(14-13-18-8-5-7-17-9-6-15-25-23(17)18)27-16-4-3-11-20(27)24-26-19-10-1-2-12-21(19)29-24/h1-2,5-10,12-15,20H,3-4,11,16H2/b14-13+
• InChIKey: RFOXWSAWKMJGKQ-BUHFOSPRSA-N
• XLogP: 5.61
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one (CID 42937202) is (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one is O=C(/C=C/c1cccc2cccnc12)N1CCCCC1c1nc2ccccc2s1.

What is the InChIKey of (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?

The InChIKey is RFOXWSAWKMJGKQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H21N3OS/c28-22(14-13-18-8-5-7-17-9-6-15-25-23(17)18)27-16-4-3-11-20(27)24-26-19-10-1-2-12-21(19)29-24/h1-2,5-10,12-15,20H,3-4,11,16H2/b14-13+.

What are the key properties of (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?

(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one has a molecular weight of 399.52 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one is sourced from PubChem (CID 42937202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).