2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal

C22H22ClN3O2S — CID 174659584

About 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal

2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal (PubChem CID 174659584) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal.

Molecular Properties

• Compound Name: 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal
• PubChem CID: 174659584
• Molecular Formula: C22H22ClN3O2S
• Molecular Weight: 427.96 g/mol
• Exact Mass: 427.11
• IUPAC Name: 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal
• SMILES: O=CC(COc1ccccc1)N1CCCCC1c1nc(-c2ccc(Cl)nc2)cs1
• InChI: InChI=1S/C22H22ClN3O2S/c23-21-10-9-16(12-24-21)19-15-29-22(25-19)20-8-4-5-11-26(20)17(13-27)14-28-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,15,17,20H,4-5,8,11,14H2
• InChIKey: CKGBOWXPEDUTQO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.96
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal?

The IUPAC name of 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal (CID 174659584) is 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal.

What is the SMILES notation for 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal?

The canonical SMILES for 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal is O=CC(COc1ccccc1)N1CCCCC1c1nc(-c2ccc(Cl)nc2)cs1.

What is the InChIKey of 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal?

The InChIKey is CKGBOWXPEDUTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c23-21-10-9-16(12-24-21)19-15-29-22(25-19)20-8-4-5-11-26(20)17(13-27)14-28-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,15,17,20H,4-5,8,11,14H2.

What are the key properties of 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal?

2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal has a molecular weight of 427.96 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(6-chloro-3-pyridinyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenoxypropanal is sourced from PubChem (CID 174659584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).