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

C24H21N3OS — CID 42937202

IUPAC(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2cccnc12)N1CCCCC1c1nc2ccccc2s1
InChIInChI=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+
InChIKeyRFOXWSAWKMJGKQ-BUHFOSPRSA-N
MW399.52 g/mol
LogP5.61
Rot. Bonds3

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 CID42937202
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2cccnc12)N1CCCCC1c1nc2ccccc2s1
InChIInChI=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+
InChIKeyRFOXWSAWKMJGKQ-BUHFOSPRSA-N
XLogP5.61
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (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).