7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H29N5O3S — CID 129223408

About 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129223408) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129223408
• Molecular Formula: C29H29N5O3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.20
• IUPAC Name: 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CCc1ccccc1Oc1ccc(N2C(=O)Nc3c(C(=O)NC4CCNCC4)sc4nccc2c34)c(C)c1
• InChI: InChI=1S/C29H29N5O3S/c1-3-18-6-4-5-7-23(18)37-20-8-9-21(17(2)16-20)34-22-12-15-31-28-24(22)25(33-29(34)36)26(38-28)27(35)32-19-10-13-30-14-11-19/h4-9,12,15-16,19,30H,3,10-11,13-14H2,1-2H3,(H,32,35)(H,33,36)
• InChIKey: DUEQHURMCJGLCN-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223408) is 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CCc1ccccc1Oc1ccc(N2C(=O)Nc3c(C(=O)NC4CCNCC4)sc4nccc2c34)c(C)c1.

What is the InChIKey of 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is DUEQHURMCJGLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-3-18-6-4-5-7-23(18)37-20-8-9-21(17(2)16-20)34-22-12-15-31-28-24(22)25(33-29(34)36)26(38-28)27(35)32-19-10-13-30-14-11-19/h4-9,12,15-16,19,30H,3,10-11,13-14H2,1-2H3,(H,32,35)(H,33,36).

What are the key properties of 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-ethylphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-4-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129223408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).