3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one

C25H27F2N3O3S — CID 158873776

About 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one

3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one (PubChem CID 158873776) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one
• PubChem CID: 158873776
• Molecular Formula: C25H27F2N3O3S
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.17
• IUPAC Name: 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one
• SMILES: CC(CC(=O)c1ccn[nH]1)c1cc(F)c(CN2[C@H](C)CC[C@@H](c3ccccc3)S2(=O)=O)cc1F
• InChI: InChI=1S/C25H27F2N3O3S/c1-16(12-24(31)23-10-11-28-29-23)20-14-21(26)19(13-22(20)27)15-30-17(2)8-9-25(34(30,32)33)18-6-4-3-5-7-18/h3-7,10-11,13-14,16-17,25H,8-9,12,15H2,1-2H3,(H,28,29)/t16?,17-,25+/m1/s1
• InChIKey: JCEFADVNMJTFOS-JDSODNTQSA-N
• XLogP: 5.12
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one?

The IUPAC name of 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one (CID 158873776) is 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one.

What is the SMILES notation for 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one?

The canonical SMILES for 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one is CC(CC(=O)c1ccn[nH]1)c1cc(F)c(CN2[C@H](C)CC[C@@H](c3ccccc3)S2(=O)=O)cc1F.

What is the InChIKey of 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one?

The InChIKey is JCEFADVNMJTFOS-JDSODNTQSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c1-16(12-24(31)23-10-11-28-29-23)20-14-21(26)19(13-22(20)27)15-30-17(2)8-9-25(34(30,32)33)18-6-4-3-5-7-18/h3-7,10-11,13-14,16-17,25H,8-9,12,15H2,1-2H3,(H,28,29)/t16?,17-,25+/m1/s1.

What are the key properties of 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one?

3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one has a molecular weight of 487.57 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one is sourced from PubChem (CID 158873776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).