2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide

C23H26F2N2O5S — CID 91824137

IUPAC2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCC(N)=O)COC2)cc1F
InChIInChI=1S/C23H26F2N2O5S/c1-15-7-8-21(16-5-3-2-4-6-16)33(29,30)27(15)11-17-9-20(25)18(10-19(17)24)23(13-31-14-23)32-12-22(26)28/h2-6,9-10,15,21H,7-8,11-14H2,1H3,(H2,26,28)/t15-,21+/m0/s1
InChIKeyKVUJZPUVQDZKOG-YCRPNKLZSA-N
MW480.53 g/mol
LogP2.75
Rot. Bonds7

About 2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide

2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide (PubChem CID 91824137) has the molecular formula C23H26F2N2O5S and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide.

Molecular Properties

Compound Name2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide
PubChem CID91824137
Molecular FormulaC23H26F2N2O5S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC Name2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCC(N)=O)COC2)cc1F
InChIInChI=1S/C23H26F2N2O5S/c1-15-7-8-21(16-5-3-2-4-6-16)33(29,30)27(15)11-17-9-20(25)18(10-19(17)24)23(13-31-14-23)32-12-22(26)28/h2-6,9-10,15,21H,7-8,11-14H2,1H3,(H2,26,28)/t15-,21+/m0/s1
InChIKeyKVUJZPUVQDZKOG-YCRPNKLZSA-N
XLogP2.75
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide?
The IUPAC name of 2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide (CID 91824137) is 2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide.
What is the SMILES notation for 2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide?
The canonical SMILES for 2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCC(N)=O)COC2)cc1F.
What is the InChIKey of 2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide?
The InChIKey is KVUJZPUVQDZKOG-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H26F2N2O5S/c1-15-7-8-21(16-5-3-2-4-6-16)33(29,30)27(15)11-17-9-20(25)18(10-19(17)24)23(13-31-14-23)32-12-22(26)28/h2-6,9-10,15,21H,7-8,11-14H2,1H3,(H2,26,28)/t15-,21+/m0/s1.
What are the key properties of 2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide?
2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide has a molecular weight of 480.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide is sourced from PubChem (CID 91824137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).