6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile

C28H25N5O5S — CID 58284256

About 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile

6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 58284256) has the molecular formula C28H25N5O5S and a molecular weight of 543.61 g/mol. Its IUPAC name is 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
• PubChem CID: 58284256
• Molecular Formula: C28H25N5O5S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.16
• IUPAC Name: 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccccc3OC)oc2C)c(C#N)c1-c1ccc(OC[C@H](O)CO)cc1
• InChI: InChI=1S/C28H25N5O5S/c1-16-22(32-27(38-16)20-6-4-5-7-23(20)36-3)15-39-28-21(12-29)24(25(31-2)26(30)33-28)17-8-10-19(11-9-17)37-14-18(35)13-34/h4-11,18,34-35H,13-15H2,1,3H3,(H2,30,33)/t18-/m1/s1
• InChIKey: GEQZHHIWEKWDNG-GOSISDBHSA-N
• XLogP: 4.75
• TPSA: 152.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?

The IUPAC name of 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 58284256) is 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccccc3OC)oc2C)c(C#N)c1-c1ccc(OC[C@H](O)CO)cc1.

What is the InChIKey of 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?

The InChIKey is GEQZHHIWEKWDNG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25N5O5S/c1-16-22(32-27(38-16)20-6-4-5-7-23(20)36-3)15-39-28-21(12-29)24(25(31-2)26(30)33-28)17-8-10-19(11-9-17)37-14-18(35)13-34/h4-11,18,34-35H,13-15H2,1,3H3,(H2,30,33)/t18-/m1/s1.

What are the key properties of 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?

6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 543.61 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 58284256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).