4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C21H23FN6S — CID 25263294

About 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 25263294) has the molecular formula C21H23FN6S and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
• PubChem CID: 25263294
• Molecular Formula: C21H23FN6S
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.17
• IUPAC Name: 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
• SMILES: Cn1cnc2c(NCCN3CCCCC3)nc3sc(-c4ccc(F)cc4)nc3c21
• InChI: InChI=1S/C21H23FN6S/c1-27-13-24-16-18(27)17-21(29-20(25-17)14-5-7-15(22)8-6-14)26-19(16)23-9-12-28-10-3-2-4-11-28/h5-8,13H,2-4,9-12H2,1H3,(H,23,26)
• InChIKey: WQZIUFDFVZZTNJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

The IUPAC name of 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 25263294) is 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

What is the SMILES notation for 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

The canonical SMILES for 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is Cn1cnc2c(NCCN3CCCCC3)nc3sc(-c4ccc(F)cc4)nc3c21.

What is the InChIKey of 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

The InChIKey is WQZIUFDFVZZTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6S/c1-27-13-24-16-18(27)17-21(29-20(25-17)14-5-7-15(22)8-6-14)26-19(16)23-9-12-28-10-3-2-4-11-28/h5-8,13H,2-4,9-12H2,1H3,(H,23,26).

What are the key properties of 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?

4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 410.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-12-methyl-N-(2-piperidin-1-ylethyl)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 25263294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).