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

C20H25N3O3S2 — CID 20921540

IUPAC2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCCN(Cc3cccc(C)c3)S2(=O)=O)c1
InChIInChI=1S/C20H25N3O3S2/c1-16-6-3-7-17(12-16)14-22-10-5-11-23(28(22,25)26)15-20(24)21-18-8-4-9-19(13-18)27-2/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3,(H,21,24)
InChIKeyRZRHVHMVEATTQZ-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.11
Rot. Bonds6

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

2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 20921540) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID20921540
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2CCCN(Cc3cccc(C)c3)S2(=O)=O)c1
InChIInChI=1S/C20H25N3O3S2/c1-16-6-3-7-17(12-16)14-22-10-5-11-23(28(22,25)26)15-20(24)21-18-8-4-9-19(13-18)27-2/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3,(H,21,24)
InChIKeyRZRHVHMVEATTQZ-UHFFFAOYSA-N
XLogP3.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.11
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-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 20921472
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46343722
N-(3,4-dimethylphenyl)-2-[5-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 20921416
N-(3,5-dimethylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53199093
2-[6-[(2-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylphenyl)acetamide
CID 53029108
N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53029107
N-(3-acetylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53199094
N-cyclopentyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952521
2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 53199056
N-(2,4-dimethoxyphenyl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 18590916
2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20952527

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 20921540) is 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2CCCN(Cc3cccc(C)c3)S2(=O)=O)c1.
What is the InChIKey of 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is RZRHVHMVEATTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-16-6-3-7-17(12-16)14-22-10-5-11-23(28(22,25)26)15-20(24)21-18-8-4-9-19(13-18)27-2/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3,(H,21,24).
What are the key properties of 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 419.57 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 20921540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).