N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C20H20FN3O2S — CID 22520702

About N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 22520702) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 22520702
• Molecular Formula: C20H20FN3O2S
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.13
• IUPAC Name: N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)N(C)c2ccc(F)cc2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C20H20FN3O2S/c1-12-16-18(22-15-6-4-3-5-11-24(15)19(16)25)27-17(12)20(26)23(2)14-9-7-13(21)8-10-14/h7-10H,3-6,11H2,1-2H3
• InChIKey: AWWBOEDYEDAKSQ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 22520702) is N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)N(C)c2ccc(F)cc2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is AWWBOEDYEDAKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-12-16-18(22-15-6-4-3-5-11-24(15)19(16)25)27-17(12)20(26)23(2)14-9-7-13(21)8-10-14/h7-10H,3-6,11H2,1-2H3.

What are the key properties of N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 22520702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).