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

C24H24ClN3O2S — CID 26014762

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

(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 26014762) 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-[2-[(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-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
• PubChem CID: 26014762
• Molecular Formula: C24H24ClN3O2S
• Molecular Weight: 454.00 g/mol
• Exact Mass: 453.13
• IUPAC Name: (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
• SMILES: Cc1nc(COc2ccccc2/C=C/C(=O)N2CCN(c3ccccc3Cl)CC2)cs1
• InChI: InChI=1S/C24H24ClN3O2S/c1-18-26-20(17-31-18)16-30-23-9-5-2-6-19(23)10-11-24(29)28-14-12-27(13-15-28)22-8-4-3-7-21(22)25/h2-11,17H,12-16H2,1H3/b11-10+
• InChIKey: KPEXPGPHLUQHSQ-ZHACJKMWSA-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-[2-[(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-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (CID 26014762) is (E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-[(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-[2-[(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-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is Cc1nc(COc2ccccc2/C=C/C(=O)N2CCN(c3ccccc3Cl)CC2)cs1.

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

The InChIKey is KPEXPGPHLUQHSQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-18-26-20(17-31-18)16-30-23-9-5-2-6-19(23)10-11-24(29)28-14-12-27(13-15-28)22-8-4-3-7-21(22)25/h2-11,17H,12-16H2,1H3/b11-10+.

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

(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-[(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-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 26014762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).