N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide

C28H26N6O3S — CID 4906554

About N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide

N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide (PubChem CID 4906554) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide
• PubChem CID: 4906554
• Molecular Formula: C28H26N6O3S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide
• SMILES: CC(=O)c1ccc(NC(=O)CSc2nnc3c4c(c(C#N)c(Nc5ccccc5)n23)CC(C)(C)OC4)cc1
• InChI: InChI=1S/C28H26N6O3S/c1-17(35)18-9-11-20(12-10-18)30-24(36)16-38-27-33-32-26-23-15-37-28(2,3)13-21(23)22(14-29)25(34(26)27)31-19-7-5-4-6-8-19/h4-12,31H,13,15-16H2,1-3H3,(H,30,36)
• InChIKey: HLTGJMREMRYORF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 121.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide?

The IUPAC name of N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide (CID 4906554) is N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide?

The canonical SMILES for N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc3c4c(c(C#N)c(Nc5ccccc5)n23)CC(C)(C)OC4)cc1.

What is the InChIKey of N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide?

The InChIKey is HLTGJMREMRYORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3S/c1-17(35)18-9-11-20(12-10-18)30-24(36)16-38-27-33-32-26-23-15-37-28(2,3)13-21(23)22(14-29)25(34(26)27)31-19-7-5-4-6-8-19/h4-12,31H,13,15-16H2,1-3H3,(H,30,36).

What are the key properties of N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide?

N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide has a molecular weight of 526.62 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 4906554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).