4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C22H20N4O2S — CID 22552577

About 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 22552577) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 22552577
• Molecular Formula: C22H20N4O2S
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.13
• IUPAC Name: 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: Cc1cccc(-c2nc(CSc3nnc(C)n4c3cc3oc(C)cc34)c(C)o2)c1
• InChI: InChI=1S/C22H20N4O2S/c1-12-6-5-7-16(8-12)21-23-17(14(3)28-21)11-29-22-19-10-20-18(9-13(2)27-20)26(19)15(4)24-25-22/h5-10H,11H2,1-4H3
• InChIKey: HBZROEFVIRDRHX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 69.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 22552577) is 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1cccc(-c2nc(CSc3nnc(C)n4c3cc3oc(C)cc34)c(C)o2)c1.

What is the InChIKey of 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is HBZROEFVIRDRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-12-6-5-7-16(8-12)21-23-17(14(3)28-21)11-29-22-19-10-20-18(9-13(2)27-20)26(19)15(4)24-25-22/h5-10H,11H2,1-4H3.

What are the key properties of 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 404.50 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-dimethyl-9-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 22552577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).