(E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one

C26H26N2O3S — CID 41310347

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

(E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 41310347) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
• PubChem CID: 41310347
• Molecular Formula: C26H26N2O3S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.17
• IUPAC Name: (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
• SMILES: Cc1nc(COc2cccc(/C=C/C(=O)N3CCC(C(=O)c4ccccc4)CC3)c2)cs1
• InChI: InChI=1S/C26H26N2O3S/c1-19-27-23(18-32-19)17-31-24-9-5-6-20(16-24)10-11-25(29)28-14-12-22(13-15-28)26(30)21-7-3-2-4-8-21/h2-11,16,18,22H,12-15,17H2,1H3/b11-10+
• InChIKey: BHJHSHAORMXRQH-ZHACJKMWSA-N
• XLogP: 5.17
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	5.17
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-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (CID 41310347) is (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is Cc1nc(COc2cccc(/C=C/C(=O)N3CCC(C(=O)c4ccccc4)CC3)c2)cs1.

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

The InChIKey is BHJHSHAORMXRQH-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-19-27-23(18-32-19)17-31-24-9-5-6-20(16-24)10-11-25(29)28-14-12-22(13-15-28)26(30)21-7-3-2-4-8-21/h2-11,16,18,22H,12-15,17H2,1H3/b11-10+.

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

(E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 446.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 41310347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).