N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide

C25H28F2N4O3S — CID 129246107

About N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide

N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 129246107) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 129246107
• Molecular Formula: C25H28F2N4O3S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.19
• IUPAC Name: N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide
• SMILES: CC(NC(=O)c1ccnn1C)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
• InChI: InChI=1S/C25H28F2N4O3S/c1-16-9-10-24(18-7-5-4-6-8-18)35(33,34)31(16)15-19-13-22(27)20(14-21(19)26)17(2)29-25(32)23-11-12-28-30(23)3/h4-8,11-14,16-17,24H,9-10,15H2,1-3H3,(H,29,32)/t16-,17?,24+/m0/s1
• InChIKey: BIEANKRNFYUQIY-GMQWRUITSA-N
• XLogP: 4.24
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide (CID 129246107) is N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide is CC(NC(=O)c1ccnn1C)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.

What is the InChIKey of N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is BIEANKRNFYUQIY-GMQWRUITSA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-16-9-10-24(18-7-5-4-6-8-18)35(33,34)31(16)15-19-13-22(27)20(14-21(19)26)17(2)29-25(32)23-11-12-28-30(23)3/h4-8,11-14,16-17,24H,9-10,15H2,1-3H3,(H,29,32)/t16-,17?,24+/m0/s1.

What are the key properties of N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide?

N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 129246107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).