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

C24H24ClN3O2S — CID 46559605

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

(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 46559605) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is (E)-1-[4-(2-chlorophenyl)piperazin-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-(2-chlorophenyl)piperazin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
• PubChem CID: 46559605
• Molecular Formula: C24H24ClN3O2S
• Molecular Weight: 454.00 g/mol
• Exact Mass: 453.13
• IUPAC Name: (E)-1-[4-(2-chlorophenyl)piperazin-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)N3CCN(c4ccccc4Cl)CC3)c2)cs1
• InChI: InChI=1S/C24H24ClN3O2S/c1-18-26-20(17-31-18)16-30-21-6-4-5-19(15-21)9-10-24(29)28-13-11-27(12-14-28)23-8-3-2-7-22(23)25/h2-10,15,17H,11-14,16H2,1H3/b10-9+
• InChIKey: UNKULEOQGZYBGO-MDZDMXLPSA-N
• XLogP: 5.05
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.00
LogP ≤ 5	5.05
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-(2-chlorophenyl)piperazin-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-(2-chlorophenyl)piperazin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (CID 46559605) is (E)-1-[4-(2-chlorophenyl)piperazin-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-(2-chlorophenyl)piperazin-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-(2-chlorophenyl)piperazin-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)N3CCN(c4ccccc4Cl)CC3)c2)cs1.

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

The InChIKey is UNKULEOQGZYBGO-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-18-26-20(17-31-18)16-30-21-6-4-5-19(15-21)9-10-24(29)28-13-11-27(12-14-28)23-8-3-2-7-22(23)25/h2-10,15,17H,11-14,16H2,1H3/b10-9+.

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

(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 454.00 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 46559605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).