N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

C20H22FN3O4S — CID 53199094

IUPACN-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CN2CCCN(Cc3cccc(F)c3)S2(=O)=O)c1
InChIInChI=1S/C20H22FN3O4S/c1-15(25)17-6-3-8-19(12-17)22-20(26)14-24-10-4-9-23(29(24,27)28)13-16-5-2-7-18(21)11-16/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,22,26)
InChIKeyHDBIVULECOURFY-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.42
Rot. Bonds6

About N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 53199094) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
PubChem CID53199094
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC NameN-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CN2CCCN(Cc3cccc(F)c3)S2(=O)=O)c1
InChIInChI=1S/C20H22FN3O4S/c1-15(25)17-6-3-8-19(12-17)22-20(26)14-24-10-4-9-23(29(24,27)28)13-16-5-2-7-18(21)11-16/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,22,26)
InChIKeyHDBIVULECOURFY-UHFFFAOYSA-N
XLogP2.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53199093
N-(4-chlorophenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030292
2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(3-fluorophenyl)acetamide
CID 46343891
N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952635
N-(5-fluoro-2-methylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030297
N-(2,4-difluorophenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952637
N-(3-acetylphenyl)-2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952585
N-(3-fluorophenyl)-2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46506621
2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20921472
N-(3-acetylphenyl)-2-(1,1-dioxothiazinan-2-yl)acetamide
CID 110687768
2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20921540
2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 93060223

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 53199094) is N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is CC(=O)c1cccc(NC(=O)CN2CCCN(Cc3cccc(F)c3)S2(=O)=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The InChIKey is HDBIVULECOURFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-15(25)17-6-3-8-19(12-17)22-20(26)14-24-10-4-9-23(29(24,27)28)13-16-5-2-7-18(21)11-16/h2-3,5-8,11-12H,4,9-10,13-14H2,1H3,(H,22,26).
What are the key properties of N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 419.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 53199094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).