3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

C21H22F2N4O3S — CID 145101853

About 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 145101853) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
• PubChem CID: 145101853
• Molecular Formula: C21H22F2N4O3S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.14
• IUPAC Name: 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
• SMILES: CC(c1n[nH]c(=O)[nH]1)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F
• InChI: InChI=1S/C21H22F2N4O3S/c1-13(20-24-21(28)26-25-20)16-11-17(22)15(10-18(16)23)12-27-9-5-8-19(31(27,29)30)14-6-3-2-4-7-14/h2-4,6-7,10-11,13,19H,5,8-9,12H2,1H3,(H2,24,25,26,28)/t13?,19-/m1/s1
• InChIKey: VUNBZIJHMBVJFJ-GAGCMDECSA-N
• XLogP: 3.19
• TPSA: 98.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?

The IUPAC name of 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 145101853) is 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.

What is the SMILES notation for 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?

The canonical SMILES for 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(c1n[nH]c(=O)[nH]1)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F.

What is the InChIKey of 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?

The InChIKey is VUNBZIJHMBVJFJ-GAGCMDECSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-13(20-24-21(28)26-25-20)16-11-17(22)15(10-18(16)23)12-27-9-5-8-19(31(27,29)30)14-6-3-2-4-7-14/h2-4,6-7,10-11,13,19H,5,8-9,12H2,1H3,(H2,24,25,26,28)/t13?,19-/m1/s1.

What are the key properties of 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?

3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 448.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 145101853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).