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

C24H23ClN6OS2 — CID 59239873

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

6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 59239873) has the molecular formula C24H23ClN6OS2 and a molecular weight of 511.08 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 59239873
• Molecular Formula: C24H23ClN6OS2
• Molecular Weight: 511.08 g/mol
• Exact Mass: 510.11
• IUPAC Name: 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCC(CCO)CC1
• InChI: InChI=1S/C24H23ClN6OS2/c1-28-20-21(31-9-6-15(7-10-31)8-11-32)19(12-26)24(30-22(20)27)34-14-18-13-33-23(29-18)16-2-4-17(25)5-3-16/h2-5,13,15,32H,6-11,14H2,(H2,27,30)
• InChIKey: VWSDZIKKQHNVLC-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 103.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.08
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile (CID 59239873) is 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile.

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

The canonical SMILES for 6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCC(CCO)CC1.

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

The InChIKey is VWSDZIKKQHNVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6OS2/c1-28-20-21(31-9-6-15(7-10-31)8-11-32)19(12-26)24(30-22(20)27)34-14-18-13-33-23(29-18)16-2-4-17(25)5-3-16/h2-5,13,15,32H,6-11,14H2,(H2,27,30).

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

6-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 511.08 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(2-hydroxyethyl)piperidin-1-yl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 59239873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).