5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

C27H27N5O2S — CID 4973787

About 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4973787) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
• PubChem CID: 4973787
• Molecular Formula: C27H27N5O2S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.19
• IUPAC Name: 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
• SMILES: COc1ccc(CSc2nnc3c4c(c(C#N)c(Nc5ccc(C)cc5)n23)CC(C)(C)OC4)cc1
• InChI: InChI=1S/C27H27N5O2S/c1-17-5-9-19(10-6-17)29-24-22(14-28)21-13-27(2,3)34-15-23(21)25-30-31-26(32(24)25)35-16-18-7-11-20(33-4)12-8-18/h5-12,29H,13,15-16H2,1-4H3
• InChIKey: ASUCZYQIXHAWIH-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 84.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?

The IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4973787) is 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?

The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is COc1ccc(CSc2nnc3c4c(c(C#N)c(Nc5ccc(C)cc5)n23)CC(C)(C)OC4)cc1.

What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?

The InChIKey is ASUCZYQIXHAWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-17-5-9-19(10-6-17)29-24-22(14-28)21-13-27(2,3)34-15-23(21)25-30-31-26(32(24)25)35-16-18-7-11-20(33-4)12-8-18/h5-12,29H,13,15-16H2,1-4H3.

What are the key properties of 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?

5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile has a molecular weight of 485.61 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methoxyphenyl)methylsulfanyl]-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is sourced from PubChem (CID 4973787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).