(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one

C25H24N2O2S — CID 26052907

About (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one

(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one (PubChem CID 26052907) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
• PubChem CID: 26052907
• Molecular Formula: C25H24N2O2S
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.16
• IUPAC Name: (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
• SMILES: Cc1nc(COc2ccccc2/C=C/C(=O)N2CC=C(c3ccccc3)CC2)cs1
• InChI: InChI=1S/C25H24N2O2S/c1-19-26-23(18-30-19)17-29-24-10-6-5-9-22(24)11-12-25(28)27-15-13-21(14-16-27)20-7-3-2-4-8-20/h2-13,18H,14-17H2,1H3/b12-11+
• InChIKey: IXSSYIMQXPDGJF-VAWYXSNFSA-N
• XLogP: 5.36
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	5.36
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)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one (CID 26052907) is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one is Cc1nc(COc2ccccc2/C=C/C(=O)N2CC=C(c3ccccc3)CC2)cs1.

What is the InChIKey of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?

The InChIKey is IXSSYIMQXPDGJF-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-19-26-23(18-30-19)17-29-24-10-6-5-9-22(24)11-12-25(28)27-15-13-21(14-16-27)20-7-3-2-4-8-20/h2-13,18H,14-17H2,1H3/b12-11+.

What are the key properties of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one?

(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one has a molecular weight of 416.55 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 26052907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).