8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C25H23N5OS — CID 11697918

About 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 11697918) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

• Compound Name: 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
• PubChem CID: 11697918
• Molecular Formula: C25H23N5OS
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.16
• IUPAC Name: 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
• SMILES: CC1(C)CCc2c(-c3ccoc3)nc3sc4c(NCc5cccnc5)ncnc4c3c2C1
• InChI: InChI=1S/C25H23N5OS/c1-25(2)7-5-17-18(10-25)19-21-22(32-24(19)30-20(17)16-6-9-31-13-16)23(29-14-28-21)27-12-15-4-3-8-26-11-15/h3-4,6,8-9,11,13-14H,5,7,10,12H2,1-2H3,(H,27,28,29)
• InChIKey: PIEHGFIRXWEDLX-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 76.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

The IUPAC name of 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 11697918) is 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

What is the SMILES notation for 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

The canonical SMILES for 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is CC1(C)CCc2c(-c3ccoc3)nc3sc4c(NCc5cccnc5)ncnc4c3c2C1.

What is the InChIKey of 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

The InChIKey is PIEHGFIRXWEDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-25(2)7-5-17-18(10-25)19-21-22(32-24(19)30-20(17)16-6-9-31-13-16)23(29-14-28-21)27-12-15-4-3-8-26-11-15/h3-4,6,8-9,11,13-14H,5,7,10,12H2,1-2H3,(H,27,28,29).

What are the key properties of 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?

8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 441.56 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(furan-3-yl)-4,4-dimethyl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 11697918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).