6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile

C23H18ClN7OS2 — CID 58403824

About 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile

6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58403824) has the molecular formula C23H18ClN7OS2 and a molecular weight of 508.03 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 58403824
• Molecular Formula: C23H18ClN7OS2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.07
• IUPAC Name: 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1cnn(CCCO)c1
• InChI: InChI=1S/C23H18ClN7OS2/c1-27-20-19(15-10-28-31(11-15)7-2-8-32)18(9-25)23(30-21(20)26)34-13-17-12-33-22(29-17)14-3-5-16(24)6-4-14/h3-6,10-12,32H,2,7-8,13H2,(H2,26,30)
• InChIKey: YMKWKMJMVJPPLX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile (CID 58403824) is 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile?

The canonical SMILES for 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1cnn(CCCO)c1.

What is the InChIKey of 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile?

The InChIKey is YMKWKMJMVJPPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7OS2/c1-27-20-19(15-10-28-31(11-15)7-2-8-32)18(9-25)23(30-21(20)26)34-13-17-12-33-22(29-17)14-3-5-16(24)6-4-14/h3-6,10-12,32H,2,7-8,13H2,(H2,26,30).

What are the key properties of 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile?

6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 508.03 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[1-(3-hydroxypropyl)pyrazol-4-yl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58403824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).