(E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one

C22H19ClFN3OS — CID 71793094

About (E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 71793094) has the molecular formula C22H19ClFN3OS and a molecular weight of 427.93 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 71793094
• Molecular Formula: C22H19ClFN3OS
• Molecular Weight: 427.93 g/mol
• Exact Mass: 427.09
• IUPAC Name: (E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1Cl)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
• InChI: InChI=1S/C22H19ClFN3OS/c23-18-9-3-1-6-15(18)11-12-20(28)27-13-5-7-16(14-27)21-25-26-22(29-21)17-8-2-4-10-19(17)24/h1-4,6,8-12,16H,5,7,13-14H2/b12-11+
• InChIKey: DWAKNGIVMOAJDH-VAWYXSNFSA-N
• XLogP: 5.42
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.93
LogP ≤ 5	5.42
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-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 71793094) is (E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)N1CCCC(c2nnc(-c3ccccc3F)s2)C1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is DWAKNGIVMOAJDH-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H19ClFN3OS/c23-18-9-3-1-6-15(18)11-12-20(28)27-13-5-7-16(14-27)21-25-26-22(29-21)17-8-2-4-10-19(17)24/h1-4,6,8-12,16H,5,7,13-14H2/b12-11+.

What are the key properties of (E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

(E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 427.93 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71793094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).