6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile

C27H22FN5O4S — CID 58284238

About 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile

6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284238) has the molecular formula C27H22FN5O4S and a molecular weight of 531.57 g/mol. Its IUPAC name is 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 58284238
• Molecular Formula: C27H22FN5O4S
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.14
• IUPAC Name: 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(F)cc3)oc2C)c(C#N)c1-c1ccc(OC[C@@H](O)CO)cc1
• InChI: InChI=1S/C27H22FN5O4S/c1-15-22(32-26(37-15)17-3-7-18(28)8-4-17)14-38-27-21(11-29)23(24(31-2)25(30)33-27)16-5-9-20(10-6-16)36-13-19(35)12-34/h3-10,19,34-35H,12-14H2,1H3,(H2,30,33)/t19-/m0/s1
• InChIKey: XNCOCHMPAVADNE-IBGZPJMESA-N
• XLogP: 4.88
• TPSA: 142.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
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-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (CID 58284238) is 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?

The canonical SMILES for 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(F)cc3)oc2C)c(C#N)c1-c1ccc(OC[C@@H](O)CO)cc1.

What is the InChIKey of 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?

The InChIKey is XNCOCHMPAVADNE-IBGZPJMESA-N. The full InChI is InChI=1S/C27H22FN5O4S/c1-15-22(32-26(37-15)17-3-7-18(28)8-4-17)14-38-27-21(11-29)23(24(31-2)25(30)33-27)16-5-9-20(10-6-16)36-13-19(35)12-34/h3-10,19,34-35H,12-14H2,1H3,(H2,30,33)/t19-/m0/s1.

What are the key properties of 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?

6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 531.57 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).