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

C23H28F2N2O4S — CID 118223050

IUPAC4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CCC(N)=O)cc1F
InChIInChI=1S/C23H28F2N2O4S/c1-15-7-9-22(16-5-3-2-4-6-16)32(30,31)27(15)13-18-11-21(25)19(12-20(18)24)17(14-28)8-10-23(26)29/h2-6,11-12,15,17,22,28H,7-10,13-14H2,1H3,(H2,26,29)/t15-,17?,22+/m0/s1
InChIKeyYKVZSSIEFHOJON-SSMNUEENSA-N
MW466.55 g/mol
LogP3.36
Rot. Bonds8

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

4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide (PubChem CID 118223050) 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-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
PubChem CID118223050
Molecular FormulaC23H28F2N2O4S
Molecular Weight466.55 g/mol
Exact Mass466.17
IUPAC Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CCC(N)=O)cc1F
InChIInChI=1S/C23H28F2N2O4S/c1-15-7-9-22(16-5-3-2-4-6-16)32(30,31)27(15)13-18-11-21(25)19(12-20(18)24)17(14-28)8-10-23(26)29/h2-6,11-12,15,17,22,28H,7-10,13-14H2,1H3,(H2,26,29)/t15-,17?,22+/m0/s1
InChIKeyYKVZSSIEFHOJON-SSMNUEENSA-N
XLogP3.36
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide (CID 118223050) is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-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-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(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-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
The InChIKey is YKVZSSIEFHOJON-SSMNUEENSA-N. The full InChI is InChI=1S/C23H28F2N2O4S/c1-15-7-9-22(16-5-3-2-4-6-16)32(30,31)27(15)13-18-11-21(25)19(12-20(18)24)17(14-28)8-10-23(26)29/h2-6,11-12,15,17,22,28H,7-10,13-14H2,1H3,(H2,26,29)/t15-,17?,22+/m0/s1.
What are the key properties of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide has a molecular weight of 466.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide is sourced from PubChem (CID 118223050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).