4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile

C26H17ClN4O2S2 — CID 122188825

About 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile

4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile (PubChem CID 122188825) has the molecular formula C26H17ClN4O2S2 and a molecular weight of 517.04 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile
• PubChem CID: 122188825
• Molecular Formula: C26H17ClN4O2S2
• Molecular Weight: 517.04 g/mol
• Exact Mass: 516.05
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile
• SMILES: C#CCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)cc(-c2ccc3c(c2)OCO3)c1C#N
• InChI: InChI=1S/C26H17ClN4O2S2/c1-2-9-29-25-21(12-28)20(17-5-8-22-23(10-17)33-15-32-22)11-24(31-25)34-13-19-14-35-26(30-19)16-3-6-18(27)7-4-16/h1,3-8,10-11,14H,9,13,15H2,(H,29,31)
• InChIKey: RUHKDOCKFVNNCM-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.04
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile (CID 122188825) is 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile is C#CCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)cc(-c2ccc3c(c2)OCO3)c1C#N.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile?

The InChIKey is RUHKDOCKFVNNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4O2S2/c1-2-9-29-25-21(12-28)20(17-5-8-22-23(10-17)33-15-32-22)11-24(31-25)34-13-19-14-35-26(30-19)16-3-6-18(27)7-4-16/h1,3-8,10-11,14H,9,13,15H2,(H,29,31).

What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile?

4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile has a molecular weight of 517.04 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(prop-2-ynylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 122188825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).