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

C24H28F2N2O4S — CID 118223028

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(CC(=O)NC2CC(O)C2)cc1F
InChIInChI=1S/C24H28F2N2O4S/c1-15-7-8-23(16-5-3-2-4-6-16)33(31,32)28(15)14-18-10-21(25)17(9-22(18)26)11-24(30)27-19-12-20(29)13-19/h2-6,9-10,15,19-20,23,29H,7-8,11-14H2,1H3,(H,27,30)/t15-,19?,20?,23+/m0/s1
InChIKeyCZGHHRUSVNTOCQ-ZVMRKZIMSA-N
MW478.56 g/mol
LogP3.20
Rot. Bonds6

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide (PubChem CID 118223028) has the molecular formula C24H28F2N2O4S and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide
PubChem CID118223028
Molecular FormulaC24H28F2N2O4S
Molecular Weight478.56 g/mol
Exact Mass478.17
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(CC(=O)NC2CC(O)C2)cc1F
InChIInChI=1S/C24H28F2N2O4S/c1-15-7-8-23(16-5-3-2-4-6-16)33(31,32)28(15)14-18-10-21(25)17(9-22(18)26)11-24(30)27-19-12-20(29)13-19/h2-6,9-10,15,19-20,23,29H,7-8,11-14H2,1H3,(H,27,30)/t15-,19?,20?,23+/m0/s1
InChIKeyCZGHHRUSVNTOCQ-ZVMRKZIMSA-N
XLogP3.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide (CID 118223028) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(CC(=O)NC2CC(O)C2)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide?
The InChIKey is CZGHHRUSVNTOCQ-ZVMRKZIMSA-N. The full InChI is InChI=1S/C24H28F2N2O4S/c1-15-7-8-23(16-5-3-2-4-6-16)33(31,32)28(15)14-18-10-21(25)17(9-22(18)26)11-24(30)27-19-12-20(29)13-19/h2-6,9-10,15,19-20,23,29H,7-8,11-14H2,1H3,(H,27,30)/t15-,19?,20?,23+/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide has a molecular weight of 478.56 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide is sourced from PubChem (CID 118223028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).