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

C27H20ClN5O4S — CID 66844407

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

2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile (PubChem CID 66844407) has the molecular formula C27H20ClN5O4S and a molecular weight of 546.01 g/mol. Its IUPAC name is 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 66844407
• Molecular Formula: C27H20ClN5O4S
• Molecular Weight: 546.01 g/mol
• Exact Mass: 545.09
• IUPAC Name: 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(O[C@H]2COC[C@@H]2O)cc1
• InChI: InChI=1S/C27H20ClN5O4S/c28-17-5-1-16(2-6-17)26-32-18(11-36-26)14-38-27-21(10-30)24(20(9-29)25(31)33-27)15-3-7-19(8-4-15)37-23-13-35-12-22(23)34/h1-8,11,22-23,34H,12-14H2,(H2,31,33)/t22-,23-/m0/s1
• InChIKey: QNUGFROTWKFJBL-GOTSBHOMSA-N
• XLogP: 4.81
• TPSA: 151.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile (CID 66844407) is 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile.

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

The canonical SMILES for 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile is N#Cc1c(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 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile?

The InChIKey is QNUGFROTWKFJBL-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H20ClN5O4S/c28-17-5-1-16(2-6-17)26-32-18(11-36-26)14-38-27-21(10-30)24(20(9-29)25(31)33-27)15-3-7-19(8-4-15)37-23-13-35-12-22(23)34/h1-8,11,22-23,34H,12-14H2,(H2,31,33)/t22-,23-/m0/s1.

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

2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 546.01 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 66844407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).