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

C27H21ClFN5O4S — CID 58284284

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

6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284284) has the molecular formula C27H21ClFN5O4S and a molecular weight of 566.01 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 58284284
• Molecular Formula: C27H21ClFN5O4S
• Molecular Weight: 566.01 g/mol
• Exact Mass: 565.10
• IUPAC Name: 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(Cl)c(F)c3)oc2C)c(C#N)c1-c1ccc(OC[C@@H](O)CO)cc1
• InChI: InChI=1S/C27H21ClFN5O4S/c1-14-22(33-26(38-14)16-5-8-20(28)21(29)9-16)13-39-27-19(10-30)23(24(32-2)25(31)34-27)15-3-6-18(7-4-15)37-12-17(36)11-35/h3-9,17,35-36H,11-13H2,1H3,(H2,31,34)/t17-/m0/s1
• InChIKey: CMJIPPRKQUMMRX-KRWDZBQOSA-N
• XLogP: 5.53
• TPSA: 142.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.01
LogP ≤ 5	5.53
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-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile (CID 58284284) is 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile.

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

The canonical SMILES for 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(Cl)c(F)c3)oc2C)c(C#N)c1-c1ccc(OC[C@@H](O)CO)cc1.

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

The InChIKey is CMJIPPRKQUMMRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H21ClFN5O4S/c1-14-22(33-26(38-14)16-5-8-20(28)21(29)9-16)13-39-27-19(10-30)23(24(32-2)25(31)34-27)15-3-6-18(7-4-15)37-12-17(36)11-35/h3-9,17,35-36H,11-13H2,1H3,(H2,31,34)/t17-/m0/s1.

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

6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 566.01 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).