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

C21H27N3O4S — CID 46341958

IUPACN-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCOc1ccc(CN2CCCN(CC(=O)Nc3ccc(C)cc3C)S2(=O)=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-16-5-10-20(17(2)13-16)22-21(25)15-24-12-4-11-23(29(24,26)27)14-18-6-8-19(28-3)9-7-18/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,25)
InChIKeyPXUKLEQBJUITKI-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.70
Rot. Bonds6

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

N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 46341958) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
PubChem CID46341958
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCOc1ccc(CN2CCCN(CC(=O)Nc3ccc(C)cc3C)S2(=O)=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-16-5-10-20(17(2)13-16)22-21(25)15-24-12-4-11-23(29(24,26)27)14-18-6-8-19(28-3)9-7-18/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,25)
InChIKeyPXUKLEQBJUITKI-UHFFFAOYSA-N
XLogP2.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46341961
N-(2,4-dimethoxyphenyl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 18590916
N-[(4-methoxyphenyl)methyl]-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952531
2-[6-[(4-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 20921568
N-(3,5-dimethoxyphenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 18592653
N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20921519
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53199107
N-(2,5-dimethoxyphenyl)-2-[6-[(2-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46341905
2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 20921434
N-(2-fluorophenyl)-2-[6-[(3-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46341936
N-(2,4-dimethylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 625191
2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20921514

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 46341958) is N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is COc1ccc(CN2CCCN(CC(=O)Nc3ccc(C)cc3C)S2(=O)=O)cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The InChIKey is PXUKLEQBJUITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-16-5-10-20(17(2)13-16)22-21(25)15-24-12-4-11-23(29(24,26)27)14-18-6-8-19(28-3)9-7-18/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,25).
What are the key properties of N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 46341958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).