4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde

C27H24ClN5O3S2 — CID 86641106

About 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde

4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde (PubChem CID 86641106) has the molecular formula C27H24ClN5O3S2 and a molecular weight of 566.11 g/mol. Its IUPAC name is 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde.

Molecular Properties

• Compound Name: 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde
• PubChem CID: 86641106
• Molecular Formula: C27H24ClN5O3S2
• Molecular Weight: 566.11 g/mol
• Exact Mass: 565.10
• IUPAC Name: 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde
• SMILES: CC(=O)N1CCC(c2nsc(Nc3ncc(Oc4ccc(C=O)cc4)cc3Sc3ccccc3Cl)n2)CC1
• InChI: InChI=1S/C27H24ClN5O3S2/c1-17(35)33-12-10-19(11-13-33)25-30-27(38-32-25)31-26-24(37-23-5-3-2-4-22(23)28)14-21(15-29-26)36-20-8-6-18(16-34)7-9-20/h2-9,14-16,19H,10-13H2,1H3,(H,29,30,31,32)
• InChIKey: HPKPMQHZLFQDDU-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.11
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde?

The IUPAC name of 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde (CID 86641106) is 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde.

What is the SMILES notation for 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde?

The canonical SMILES for 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde is CC(=O)N1CCC(c2nsc(Nc3ncc(Oc4ccc(C=O)cc4)cc3Sc3ccccc3Cl)n2)CC1.

What is the InChIKey of 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde?

The InChIKey is HPKPMQHZLFQDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3S2/c1-17(35)33-12-10-19(11-13-33)25-30-27(38-32-25)31-26-24(37-23-5-3-2-4-22(23)28)14-21(15-29-26)36-20-8-6-18(16-34)7-9-20/h2-9,14-16,19H,10-13H2,1H3,(H,29,30,31,32).

What are the key properties of 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde?

4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde has a molecular weight of 566.11 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde is sourced from PubChem (CID 86641106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).