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

C23H24F2N4O3S2 — CID 129260596

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

N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]thiadiazole-4-carboxamide (PubChem CID 129260596) has the molecular formula C23H24F2N4O3S2 and a molecular weight of 506.60 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]thiadiazole-4-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]thiadiazole-4-carboxamide
• PubChem CID: 129260596
• Molecular Formula: C23H24F2N4O3S2
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.13
• IUPAC Name: N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]thiadiazole-4-carboxamide
• SMILES: CC(NC(=O)c1csnn1)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
• InChI: InChI=1S/C23H24F2N4O3S2/c1-14-8-9-22(16-6-4-3-5-7-16)34(31,32)29(14)12-17-10-20(25)18(11-19(17)24)15(2)26-23(30)21-13-33-28-27-21/h3-7,10-11,13-15,22H,8-9,12H2,1-2H3,(H,26,30)/t14-,15?,22+/m0/s1
• InChIKey: QMHXBNYUKRTTBP-FFMZCZALSA-N
• XLogP: 4.36
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]thiadiazole-4-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]thiadiazole-4-carboxamide (CID 129260596) is N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]thiadiazole-4-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]thiadiazole-4-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]thiadiazole-4-carboxamide is CC(NC(=O)c1csnn1)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]thiadiazole-4-carboxamide?

The InChIKey is QMHXBNYUKRTTBP-FFMZCZALSA-N. The full InChI is InChI=1S/C23H24F2N4O3S2/c1-14-8-9-22(16-6-4-3-5-7-16)34(31,32)29(14)12-17-10-20(25)18(11-19(17)24)15(2)26-23(30)21-13-33-28-27-21/h3-7,10-11,13-15,22H,8-9,12H2,1-2H3,(H,26,30)/t14-,15?,22+/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]thiadiazole-4-carboxamide?

N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]thiadiazole-4-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]thiadiazole-4-carboxamide is sourced from PubChem (CID 129260596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).