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

C25H24N4O4S2 — CID 143752794

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

6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 143752794) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
• PubChem CID: 143752794
• Molecular Formula: C25H24N4O4S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.12
• IUPAC Name: 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
• SMILES: Cc1oc(-c2ccsc2)nc1CSc1nc(N)c(C)c(-c2ccc(OC[C@@H](O)CO)cc2)c1C#N
• InChI: InChI=1S/C25H24N4O4S2/c1-14-22(16-3-5-19(6-4-16)32-11-18(31)10-30)20(9-26)25(29-23(14)27)35-13-21-15(2)33-24(28-21)17-7-8-34-12-17/h3-8,12,18,30-31H,10-11,13H2,1-2H3,(H2,27,29)/t18-/m0/s1
• InChIKey: JIPDXULKZSUSBO-SFHVURJKSA-N
• XLogP: 4.56
• TPSA: 138.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 143752794) is 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile is Cc1oc(-c2ccsc2)nc1CSc1nc(N)c(C)c(-c2ccc(OC[C@@H](O)CO)cc2)c1C#N.

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

The InChIKey is JIPDXULKZSUSBO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-14-22(16-3-5-19(6-4-16)32-11-18(31)10-30)20(9-26)25(29-23(14)27)35-13-21-15(2)33-24(28-21)17-7-8-34-12-17/h3-8,12,18,30-31H,10-11,13H2,1-2H3,(H2,27,29)/t18-/m0/s1.

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

6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 508.63 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 143752794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).