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

C27H25N5O2S — CID 130475024

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

7-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475024) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 7-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-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-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130475024
• Molecular Formula: C27H25N5O2S
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.17
• IUPAC Name: 7-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1ccccc1-c1cccc(N2C(=O)Nc3c(C(=O)NC4CCCNC4)sc4nccc2c34)c1
• InChI: InChI=1S/C27H25N5O2S/c1-16-6-2-3-10-20(16)17-7-4-9-19(14-17)32-21-11-13-29-26-22(21)23(31-27(32)34)24(35-26)25(33)30-18-8-5-12-28-15-18/h2-4,6-7,9-11,13-14,18,28H,5,8,12,15H2,1H3,(H,30,33)(H,31,34)
• InChIKey: ZQUCXJWLWFHYJG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-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-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475024) is 7-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-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-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-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-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1ccccc1-c1cccc(N2C(=O)Nc3c(C(=O)NC4CCCNC4)sc4nccc2c34)c1.

What is the InChIKey of 7-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-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 ZQUCXJWLWFHYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-16-6-2-3-10-20(16)17-7-4-9-19(14-17)32-21-11-13-29-26-22(21)23(31-27(32)34)24(35-26)25(33)30-18-8-5-12-28-15-18/h2-4,6-7,9-11,13-14,18,28H,5,8,12,15H2,1H3,(H,30,33)(H,31,34).

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

7-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-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 483.60 g/mol, XLogP of 5.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-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 130475024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).