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

C21H17ClN4O2S — CID 22552640

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

9-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 22552640) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 9-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 9-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 22552640
• Molecular Formula: C21H17ClN4O2S
• Molecular Weight: 424.91 g/mol
• Exact Mass: 424.08
• IUPAC Name: 9-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: CCc1nnc(SCc2nc(-c3ccccc3Cl)oc2C)c2cc3occc3n12
• InChI: InChI=1S/C21H17ClN4O2S/c1-3-19-24-25-21(17-10-18-16(26(17)19)8-9-27-18)29-11-15-12(2)28-20(23-15)13-6-4-5-7-14(13)22/h4-10H,3,11H2,1-2H3
• InChIKey: UJNIVEXLMKXZCX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 69.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.91
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 22552640) is 9-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-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 9-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 9-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCc1nnc(SCc2nc(-c3ccccc3Cl)oc2C)c2cc3occc3n12.

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

The InChIKey is UJNIVEXLMKXZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-3-19-24-25-21(17-10-18-16(26(17)19)8-9-27-18)29-11-15-12(2)28-20(23-15)13-6-4-5-7-14(13)22/h4-10H,3,11H2,1-2H3.

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

9-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 424.91 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 22552640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).