N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

C20H24FN3O4S — CID 46506590

IUPACN-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)cc1
InChIInChI=1S/C20H24FN3O4S/c1-2-28-19-10-8-18(9-11-19)22-20(25)15-24-13-3-12-23(29(24,26)27)14-16-4-6-17(21)7-5-16/h4-11H,2-3,12-15H2,1H3,(H,22,25)
InChIKeyNBPQOUCCTHVECU-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.62
Rot. Bonds7

About N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 46506590) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
PubChem CID46506590
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC NameN-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCCOc1ccc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)cc1
InChIInChI=1S/C20H24FN3O4S/c1-2-28-19-10-8-18(9-11-19)22-20(25)15-24-13-3-12-23(29(24,26)27)14-16-4-6-17(21)7-5-16/h4-11H,2-3,12-15H2,1H3,(H,22,25)
InChIKeyNBPQOUCCTHVECU-UHFFFAOYSA-N
XLogP2.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46279725
N-(3,5-dimethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 18592653
2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-phenylacetamide
CID 46506620
2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20921472
N-(3,4-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46279672
2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 20921568
N-cyclopentyl-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952463
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388
N-(4-chlorophenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030292
N-(2-fluorophenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46341961
N-(3-fluorophenyl)-2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46506621
N-(4-ethoxyphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954809

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 46506590) is N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is CCOc1ccc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The InChIKey is NBPQOUCCTHVECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-2-28-19-10-8-18(9-11-19)22-20(25)15-24-13-3-12-23(29(24,26)27)14-16-4-6-17(21)7-5-16/h4-11H,2-3,12-15H2,1H3,(H,22,25).
What are the key properties of N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 421.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 46506590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).