N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide

C25H31FN2O4S — CID 123576245

IUPACN-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide
SMILESCC(=O)NC1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C25H31FN2O4S/c1-18-8-11-24(20-6-4-3-5-7-20)33(30,31)28(18)17-21-9-10-22(16-23(21)26)25(27-19(2)29)12-14-32-15-13-25/h3-7,9-10,16,18,24H,8,11-15,17H2,1-2H3,(H,27,29)
InChIKeyXTDQMANJJDWFKH-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.02
Rot. Bonds5

About N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide

N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide (PubChem CID 123576245) has the molecular formula C25H31FN2O4S and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide
PubChem CID123576245
Molecular FormulaC25H31FN2O4S
Molecular Weight474.60 g/mol
Exact Mass474.20
IUPAC NameN-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide
SMILESCC(=O)NC1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C25H31FN2O4S/c1-18-8-11-24(20-6-4-3-5-7-20)33(30,31)28(18)17-21-9-10-22(16-23(21)26)25(27-19(2)29)12-14-32-15-13-25/h3-7,9-10,16,18,24H,8,11-15,17H2,1-2H3,(H,27,29)
InChIKeyXTDQMANJJDWFKH-UHFFFAOYSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide?
The IUPAC name of N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide (CID 123576245) is N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide.
What is the SMILES notation for N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide?
The canonical SMILES for N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide is CC(=O)NC1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide?
The InChIKey is XTDQMANJJDWFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4S/c1-18-8-11-24(20-6-4-3-5-7-20)33(30,31)28(18)17-21-9-10-22(16-23(21)26)25(27-19(2)29)12-14-32-15-13-25/h3-7,9-10,16,18,24H,8,11-15,17H2,1-2H3,(H,27,29).
What are the key properties of N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide?
N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide has a molecular weight of 474.60 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide is sourced from PubChem (CID 123576245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).