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

C19H17F2N3O2S — CID 27055140

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

N-(3,5-difluorophenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 27055140) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-4-methyl-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-(3,5-difluorophenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 27055140
• Molecular Formula: C19H17F2N3O2S
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.10
• IUPAC Name: N-(3,5-difluorophenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(F)cc(F)c2)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C19H17F2N3O2S/c1-10-15-18(23-14-5-3-2-4-6-24(14)19(15)26)27-16(10)17(25)22-13-8-11(20)7-12(21)9-13/h7-9H,2-6H2,1H3,(H,22,25)
• InChIKey: HOHKPFVFMZMZSY-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-4-methyl-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-(3,5-difluorophenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 27055140) is N-(3,5-difluorophenyl)-4-methyl-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-(3,5-difluorophenyl)-4-methyl-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-(3,5-difluorophenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2cc(F)cc(F)c2)sc2nc3n(c(=O)c12)CCCCC3.

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

The InChIKey is HOHKPFVFMZMZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/c1-10-15-18(23-14-5-3-2-4-6-24(14)19(15)26)27-16(10)17(25)22-13-8-11(20)7-12(21)9-13/h7-9H,2-6H2,1H3,(H,22,25).

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

N-(3,5-difluorophenyl)-4-methyl-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 389.43 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-4-methyl-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 27055140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).