(1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone

C24H26N6OS2 — CID 123236365

About (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone

(1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone (PubChem CID 123236365) has the molecular formula C24H26N6OS2 and a molecular weight of 478.65 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone.

Molecular Properties

• Compound Name: (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
• PubChem CID: 123236365
• Molecular Formula: C24H26N6OS2
• Molecular Weight: 478.65 g/mol
• Exact Mass: 478.16
• IUPAC Name: (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
• SMILES: CSc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(C(=O)C1CCN(C)CC1)C4)=CN=2
• InChI: InChI=1S/C24H26N6OS2/c1-29-6-3-14(4-7-29)24(31)30-8-5-16-20(12-30)33-23-21(16)22(26-13-27-23)28-18-9-15-11-25-17(15)10-19(18)32-2/h9-11,13-14H,3-8,12H2,1-2H3,(H,26,27,28)
• InChIKey: RVYMDJWTVHMFMN-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.65
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?

The IUPAC name of (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone (CID 123236365) is (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone.

What is the SMILES notation for (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?

The canonical SMILES for (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone is CSc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(C(=O)C1CCN(C)CC1)C4)=CN=2.

What is the InChIKey of (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?

The InChIKey is RVYMDJWTVHMFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS2/c1-29-6-3-14(4-7-29)24(31)30-8-5-16-20(12-30)33-23-21(16)22(26-13-27-23)28-18-9-15-11-25-17(15)10-19(18)32-2/h9-11,13-14H,3-8,12H2,1-2H3,(H,26,27,28).

What are the key properties of (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?

(1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone has a molecular weight of 478.65 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpiperidin-4-yl)-[3-[(4-methylsulfanyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone is sourced from PubChem (CID 123236365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).