2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C24H27N5OS — CID 171070959

About 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 171070959) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

• Compound Name: 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 171070959
• Molecular Formula: C24H27N5OS
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.19
• IUPAC Name: 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: Cc1ncco1.Cc1sc2c(c1C)C(c1ccc(C(C)C)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C20H22N4S.C4H5NO/c1-11(2)15-6-8-16(9-7-15)19-18-12(3)13(4)25-20(18)24-14(5)22-23-17(24)10-21-19;1-4-5-2-3-6-4/h6-9,11H,10H2,1-5H3;2-3H,1H3
• InChIKey: QHJSOVMGCIZVGY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 69.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 171070959) is 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

What is the SMILES notation for 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1ncco1.Cc1sc2c(c1C)C(c1ccc(C(C)C)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is QHJSOVMGCIZVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S.C4H5NO/c1-11(2)15-6-8-16(9-7-15)19-18-12(3)13(4)25-20(18)24-14(5)22-23-17(24)10-21-19;1-4-5-2-3-6-4/h6-9,11H,10H2,1-5H3;2-3H,1H3.

What are the key properties of 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 433.58 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1,3-oxazole;4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 171070959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).