4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide

C23H28F2N2O4S — CID 118223052

IUPAC4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CCC(N)=O)cc1F
InChIInChI=1S/C23H28F2N2O4S/c1-14-21(32(30,31)22(12-27-14)15-5-3-2-4-6-15)10-17-9-20(25)18(11-19(17)24)16(13-28)7-8-23(26)29/h2-6,9,11,14,16,21-22,27-28H,7-8,10,12-13H2,1H3,(H2,26,29)/t14-,16?,21?,22-/m0/s1
InChIKeySNHXDVHSLYGEND-AJNIVQBWSA-N
MW466.55 g/mol
LogP2.37
Rot. Bonds8

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

4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide (PubChem CID 118223052) has the molecular formula C23H28F2N2O4S and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
PubChem CID118223052
Molecular FormulaC23H28F2N2O4S
Molecular Weight466.55 g/mol
Exact Mass466.17
IUPAC Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CCC(N)=O)cc1F
InChIInChI=1S/C23H28F2N2O4S/c1-14-21(32(30,31)22(12-27-14)15-5-3-2-4-6-15)10-17-9-20(25)18(11-19(17)24)16(13-28)7-8-23(26)29/h2-6,9,11,14,16,21-22,27-28H,7-8,10,12-13H2,1H3,(H2,26,29)/t14-,16?,21?,22-/m0/s1
InChIKeySNHXDVHSLYGEND-AJNIVQBWSA-N
XLogP2.37
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

US9751873, Example 143
CID 118223050
US9751873, Example 130
CID 118223131
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[(4-ethylphenyl)methylsulfonyl]ethylamino]-3-hydroxybutan-2-yl]acetamide
CID 57512083
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-[(4-ethylphenyl)methylsulfonyl]ethylamino]-3-hydroxybutan-2-yl]acetamide
CID 69851777
(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
CID 118222930
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethanol
CID 118222942
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one
CID 118222952
(3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
CID 118222955
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propane-1,3-diol
CID 118222967
methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetate
CID 118222982
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222987
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
CID 118222991

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide (CID 118223052) is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide.
What is the SMILES notation for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CCC(N)=O)cc1F.
What is the InChIKey of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
The InChIKey is SNHXDVHSLYGEND-AJNIVQBWSA-N. The full InChI is InChI=1S/C23H28F2N2O4S/c1-14-21(32(30,31)22(12-27-14)15-5-3-2-4-6-15)10-17-9-20(25)18(11-19(17)24)16(13-28)7-8-23(26)29/h2-6,9,11,14,16,21-22,27-28H,7-8,10,12-13H2,1H3,(H2,26,29)/t14-,16?,21?,22-/m0/s1.
What are the key properties of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide has a molecular weight of 466.55 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide is sourced from PubChem (CID 118223052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).