2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide

C19H22FN3O3S2 — CID 20921472

IUPAC2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)c1
InChIInChI=1S/C19H22FN3O3S2/c1-27-18-5-2-4-17(12-18)21-19(24)14-23-11-3-10-22(28(23,25)26)13-15-6-8-16(20)9-7-15/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,21,24)
InChIKeyJSCQJUYJSYENOT-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.94
Rot. Bonds6

About 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 20921472) has the molecular formula C19H22FN3O3S2 and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID20921472
Molecular FormulaC19H22FN3O3S2
Molecular Weight423.54 g/mol
Exact Mass423.11
IUPAC Name2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)c1
InChIInChI=1S/C19H22FN3O3S2/c1-27-18-5-2-4-17(12-18)21-19(24)14-23-11-3-10-22(28(23,25)26)13-15-6-8-16(20)9-7-15/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,21,24)
InChIKeyJSCQJUYJSYENOT-UHFFFAOYSA-N
XLogP2.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53050143
2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20921540
N-(3-fluorophenyl)-2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46506621
2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-phenylacetamide
CID 46506620
N-(3,5-dimethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 18592653
N-(3,4-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46279672
N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53199094
2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(3-fluorophenyl)acetamide
CID 46343891
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
N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952635
2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 53199056

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 20921472) is 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)c1.
What is the InChIKey of 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is JSCQJUYJSYENOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S2/c1-27-18-5-2-4-17(12-18)21-19(24)14-23-11-3-10-22(28(23,25)26)13-15-6-8-16(20)9-7-15/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,21,24).
What are the key properties of 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 20921472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).