2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide

C23H31N3O3S — CID 20921514

IUPAC2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)c(C)c1
InChIInChI=1S/C23H31N3O3S/c1-16-7-8-18(3)21(13-16)14-25-9-6-10-26(30(25,28)29)15-22(27)24-23-19(4)11-17(2)12-20(23)5/h7-8,11-13H,6,9-10,14-15H2,1-5H3,(H,24,27)
InChIKeyXNMQHUQYEDJGJV-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.62
Rot. Bonds5

About 2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 20921514) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID20921514
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)c(C)c1
InChIInChI=1S/C23H31N3O3S/c1-16-7-8-18(3)21(13-16)14-25-9-6-10-26(30(25,28)29)15-22(27)24-23-19(4)11-17(2)12-20(23)5/h7-8,11-13H,6,9-10,14-15H2,1-5H3,(H,24,27)
InChIKeyXNMQHUQYEDJGJV-UHFFFAOYSA-N
XLogP3.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20921519
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20921387
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
2-[(2,5-dimethylphenyl)methyl]-6-[(3-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 18592660
2-[(4-chlorophenyl)methyl]-6-[(2,5-dimethylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 20921508
N-(5-fluoro-2-methylphenyl)-2-[6-[(2-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030284
2-(2,5-dimethylphenyl)-N-(2,4,6-trimethylphenyl)acetamide
CID 38020341
N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46341958
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 20921388
2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 20921434
2-[6-[(2-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53199082
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-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 20921514) is 2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)c(C)c1.
What is the InChIKey of 2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is XNMQHUQYEDJGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-16-7-8-18(3)21(13-16)14-25-9-6-10-26(30(25,28)29)15-22(27)24-23-19(4)11-17(2)12-20(23)5/h7-8,11-13H,6,9-10,14-15H2,1-5H3,(H,24,27).
What are the key properties of 2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 429.59 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 20921514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).