N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide

C24H28FN5O2S — CID 22520853

About N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide (PubChem CID 22520853) has the molecular formula C24H28FN5O2S and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 22520853
• Molecular Formula: C24H28FN5O2S
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.19
• IUPAC Name: N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)NCCN2CCN(c3ccccc3F)CC2)sc2nc3n(c(=O)c12)CCCC3
• InChI: InChI=1S/C24H28FN5O2S/c1-16-20-23(27-19-8-4-5-10-30(19)24(20)32)33-21(16)22(31)26-9-11-28-12-14-29(15-13-28)18-7-3-2-6-17(18)25/h2-3,6-7H,4-5,8-15H2,1H3,(H,26,31)
• InChIKey: DZRSYXFYSZRNTJ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide (CID 22520853) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCCN2CCN(c3ccccc3F)CC2)sc2nc3n(c(=O)c12)CCCC3.

What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?

The InChIKey is DZRSYXFYSZRNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2S/c1-16-20-23(27-19-8-4-5-10-30(19)24(20)32)33-21(16)22(31)26-9-11-28-12-14-29(15-13-28)18-7-3-2-6-17(18)25/h2-3,6-7H,4-5,8-15H2,1H3,(H,26,31).

What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 22520853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).