2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone

C23H25F2N3O3S — CID 162057849

About 2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone

2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone (PubChem CID 162057849) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
• PubChem CID: 162057849
• Molecular Formula: C23H25F2N3O3S
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.16
• IUPAC Name: 2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
• SMILES: C[C@@]1(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)[C@](C)(CC2CC2)C(N)=N1
• InChI: InChI=1S/C23H25F2N3O3S/c1-22(13-32(30,31)23(2,21(26)28-22)11-14-3-4-14)17-9-15(5-7-18(17)25)10-20(29)19-8-6-16(24)12-27-19/h5-9,12,14H,3-4,10-11,13H2,1-2H3,(H2,26,28)/t22-,23+/m0/s1
• InChIKey: ZVMVMQSKPSLMRZ-XZOQPEGZSA-N
• XLogP: 3.34
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone (CID 162057849) is 2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone.

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

The canonical SMILES for 2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone is C[C@@]1(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)[C@](C)(CC2CC2)C(N)=N1.

What is the InChIKey of 2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone?

The InChIKey is ZVMVMQSKPSLMRZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-22(13-32(30,31)23(2,21(26)28-22)11-14-3-4-14)17-9-15(5-7-18(17)25)10-20(29)19-8-6-16(24)12-27-19/h5-9,12,14H,3-4,10-11,13H2,1-2H3,(H2,26,28)/t22-,23+/m0/s1.

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

2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone has a molecular weight of 461.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 162057849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).