6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile

C27H20ClN5O4S — CID 58115926

About 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile

6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58115926) has the molecular formula C27H20ClN5O4S and a molecular weight of 546.01 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 58115926
• Molecular Formula: C27H20ClN5O4S
• Molecular Weight: 546.01 g/mol
• Exact Mass: 545.09
• IUPAC Name: 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(O[C@H]2COC[C@@H]2O)cc1
• InChI: InChI=1S/C27H20ClN5O4S/c1-31-24-23(15-4-8-19(9-5-15)37-22-13-35-12-21(22)34)20(10-29)27(33-25(24)30)38-14-18-11-36-26(32-18)16-2-6-17(28)7-3-16/h2-9,11,21-22,34H,12-14H2,(H2,30,33)/t21-,22-/m0/s1
• InChIKey: UIKUFMKBHOWZKK-VXKWHMMOSA-N
• XLogP: 5.49
• TPSA: 131.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.01
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
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-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile (CID 58115926) is 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile?

The canonical SMILES for 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(O[C@H]2COC[C@@H]2O)cc1.

What is the InChIKey of 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile?

The InChIKey is UIKUFMKBHOWZKK-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H20ClN5O4S/c1-31-24-23(15-4-8-19(9-5-15)37-22-13-35-12-21(22)34)20(10-29)27(33-25(24)30)38-14-18-11-36-26(32-18)16-2-6-17(28)7-3-16/h2-9,11,21-22,34H,12-14H2,(H2,30,33)/t21-,22-/m0/s1.

What are the key properties of 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile?

6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 546.01 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58115926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).