2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone

C22H23F4N3O4S — CID 158217984

About 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone

2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone (PubChem CID 158217984) has the molecular formula C22H23F4N3O4S and a molecular weight of 501.50 g/mol. Its IUPAC name is 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
• PubChem CID: 158217984
• Molecular Formula: C22H23F4N3O4S
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.13
• IUPAC Name: 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
• SMILES: Cc1cc(OC(F)F)cnc1C(=O)Cc1ccc(F)c([C@]2(CF)CS(=O)(=O)C(C)(C)C(N)=N2)c1
• InChI: InChI=1S/C22H23F4N3O4S/c1-12-6-14(33-20(25)26)9-28-18(12)17(30)8-13-4-5-16(24)15(7-13)22(10-23)11-34(31,32)21(2,3)19(27)29-22/h4-7,9,20H,8,10-11H2,1-3H3,(H2,27,29)/t22-/m0/s1
• InChIKey: GCWXUJHOCNDQPN-QFIPXVFZSA-N
• XLogP: 3.28
• TPSA: 111.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

The IUPAC name of 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone (CID 158217984) is 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

The canonical SMILES for 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone is Cc1cc(OC(F)F)cnc1C(=O)Cc1ccc(F)c([C@]2(CF)CS(=O)(=O)C(C)(C)C(N)=N2)c1.

What is the InChIKey of 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

The InChIKey is GCWXUJHOCNDQPN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23F4N3O4S/c1-12-6-14(33-20(25)26)9-28-18(12)17(30)8-13-4-5-16(24)15(7-13)22(10-23)11-34(31,32)21(2,3)19(27)29-22/h4-7,9,20H,8,10-11H2,1-3H3,(H2,27,29)/t22-/m0/s1.

What are the key properties of 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone?

2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone has a molecular weight of 501.50 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone is sourced from PubChem (CID 158217984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).