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

C23H28F2N2O4S — CID 118222923

IUPAC2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(C)(C)OCC(N)=O)cc1F
InChIInChI=1S/C23H28F2N2O4S/c1-15-9-10-21(16-7-5-4-6-8-16)32(29,30)27(15)13-17-11-20(25)18(12-19(17)24)23(2,3)31-14-22(26)28/h4-8,11-12,15,21H,9-10,13-14H2,1-3H3,(H2,26,28)/t15-,21+/m0/s1
InChIKeyQZTDXZYCYYJNQV-YCRPNKLZSA-N
MW466.55 g/mol
LogP3.76
Rot. Bonds7

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

2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide (PubChem CID 118222923) has the molecular formula C23H28F2N2O4S and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide.

Molecular Properties

Compound Name2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
PubChem CID118222923
Molecular FormulaC23H28F2N2O4S
Molecular Weight466.55 g/mol
Exact Mass466.17
IUPAC Name2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(C)(C)OCC(N)=O)cc1F
InChIInChI=1S/C23H28F2N2O4S/c1-15-9-10-21(16-7-5-4-6-8-16)32(29,30)27(15)13-17-11-20(25)18(12-19(17)24)23(2,3)31-14-22(26)28/h4-8,11-12,15,21H,9-10,13-14H2,1-3H3,(H2,26,28)/t15-,21+/m0/s1
InChIKeyQZTDXZYCYYJNQV-YCRPNKLZSA-N
XLogP3.76
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide?
The IUPAC name of 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide (CID 118222923) is 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide.
What is the SMILES notation for 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide?
The canonical SMILES for 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(C)(C)OCC(N)=O)cc1F.
What is the InChIKey of 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide?
The InChIKey is QZTDXZYCYYJNQV-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H28F2N2O4S/c1-15-9-10-21(16-7-5-4-6-8-16)32(29,30)27(15)13-17-11-20(25)18(12-19(17)24)23(2,3)31-14-22(26)28/h4-8,11-12,15,21H,9-10,13-14H2,1-3H3,(H2,26,28)/t15-,21+/m0/s1.
What are the key properties of 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide?
2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide has a molecular weight of 466.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide is sourced from PubChem (CID 118222923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).