6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile

C26H20ClN5O3S — CID 58284277

About 6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile

6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284277) has the molecular formula C26H20ClN5O3S and a molecular weight of 518.00 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 58284277
• Molecular Formula: C26H20ClN5O3S
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.10
• IUPAC Name: 6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)c(C)c3)n2)c(C#N)c1-c1ccc(OCCO)cc1
• InChI: InChI=1S/C26H20ClN5O3S/c1-15-11-17(5-8-21(15)27)25-31-18(13-35-25)14-36-26-20(12-28)22(23(30-2)24(29)32-26)16-3-6-19(7-4-16)34-10-9-33/h3-8,11,13,33H,9-10,14H2,1H3,(H2,29,32)
• InChIKey: VTBSECBPAXVUTF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 122.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	6.03
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-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (CID 58284277) is 6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?

The canonical SMILES for 6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)c(C)c3)n2)c(C#N)c1-c1ccc(OCCO)cc1.

What is the InChIKey of 6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?

The InChIKey is VTBSECBPAXVUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O3S/c1-15-11-17(5-8-21(15)27)25-31-18(13-35-25)14-36-26-20(12-28)22(23(30-2)24(29)32-26)16-3-6-19(7-4-16)34-10-9-33/h3-8,11,13,33H,9-10,14H2,1H3,(H2,29,32).

What are the key properties of 6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?

6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 518.00 g/mol, XLogP of 6.03, 8 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-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).