N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide

C28H38N6OS — CID 42800229

About N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide

N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide (PubChem CID 42800229) has the molecular formula C28H38N6OS and a molecular weight of 506.72 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide
• PubChem CID: 42800229
• Molecular Formula: C28H38N6OS
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.28
• IUPAC Name: N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide
• SMILES: CCN1CCc2c(sc3nc(CC(C)C)nc(N4CCN(C(=O)Nc5ccc(C)c(C)c5)CC4)c23)C1
• InChI: InChI=1S/C28H38N6OS/c1-6-32-10-9-22-23(17-32)36-27-25(22)26(30-24(31-27)15-18(2)3)33-11-13-34(14-12-33)28(35)29-21-8-7-19(4)20(5)16-21/h7-8,16,18H,6,9-15,17H2,1-5H3,(H,29,35)
• InChIKey: KGFJFPFMOMCUGK-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide?

The IUPAC name of N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide (CID 42800229) is N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide is CCN1CCc2c(sc3nc(CC(C)C)nc(N4CCN(C(=O)Nc5ccc(C)c(C)c5)CC4)c23)C1.

What is the InChIKey of N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide?

The InChIKey is KGFJFPFMOMCUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6OS/c1-6-32-10-9-22-23(17-32)36-27-25(22)26(30-24(31-27)15-18(2)3)33-11-13-34(14-12-33)28(35)29-21-8-7-19(4)20(5)16-21/h7-8,16,18H,6,9-15,17H2,1-5H3,(H,29,35).

What are the key properties of N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide?

N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide has a molecular weight of 506.72 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42800229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).