[3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid

C24H26F2N4O5S — CID 70871274

About [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid

[3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid (PubChem CID 70871274) has the molecular formula C24H26F2N4O5S and a molecular weight of 520.56 g/mol. Its IUPAC name is [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid
• PubChem CID: 70871274
• Molecular Formula: C24H26F2N4O5S
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.16
• IUPAC Name: [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid
• SMILES: O=C(O)N(CCN1CCS(O)(O)CC1)c1cccc(Cc2nn(-c3ccc(F)c(F)c3)ccc2=O)c1
• InChI: InChI=1S/C24H26F2N4O5S/c25-20-5-4-19(16-21(20)26)30-7-6-23(31)22(27-30)15-17-2-1-3-18(14-17)29(24(32)33)9-8-28-10-12-36(34,35)13-11-28/h1-7,14,16,34-35H,8-13,15H2,(H,32,33)
• InChIKey: APLIMSGQJDNOPY-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 119.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid?

The IUPAC name of [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid (CID 70871274) is [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid.

What is the SMILES notation for [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid?

The canonical SMILES for [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid is O=C(O)N(CCN1CCS(O)(O)CC1)c1cccc(Cc2nn(-c3ccc(F)c(F)c3)ccc2=O)c1.

What is the InChIKey of [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid?

The InChIKey is APLIMSGQJDNOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O5S/c25-20-5-4-19(16-21(20)26)30-7-6-23(31)22(27-30)15-17-2-1-3-18(14-17)29(24(32)33)9-8-28-10-12-36(34,35)13-11-28/h1-7,14,16,34-35H,8-13,15H2,(H,32,33).

What are the key properties of [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid?

[3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid has a molecular weight of 520.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-(3,4-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethyl]carbamic acid is sourced from PubChem (CID 70871274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).