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

C22H29N3O3S — CID 20921519

IUPACN-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCc1ccc(C)c(CN2CCCN(CC(=O)Nc3cc(C)ccc3C)S2(=O)=O)c1
InChIInChI=1S/C22H29N3O3S/c1-16-6-8-18(3)20(12-16)14-24-10-5-11-25(29(24,27)28)15-22(26)23-21-13-17(2)7-9-19(21)4/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,23,26)
InChIKeyAPSRCGUUHMWWRJ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.31
Rot. Bonds5

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

N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 20921519) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
PubChem CID20921519
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCc1ccc(C)c(CN2CCCN(CC(=O)Nc3cc(C)ccc3C)S2(=O)=O)c1
InChIInChI=1S/C22H29N3O3S/c1-16-6-8-18(3)20(12-16)14-24-10-5-11-25(29(24,27)28)15-22(26)23-21-13-17(2)7-9-19(21)4/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,23,26)
InChIKeyAPSRCGUUHMWWRJ-UHFFFAOYSA-N
XLogP3.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20921514
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-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 20921388
N-(5-fluoro-2-methylphenyl)-2-[6-[(2-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030284
N-(5-fluoro-2-methylphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030297
N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46341958
N-(5-chloro-2-methylphenyl)-2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343852
N-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901854
2-[(4-chlorophenyl)methyl]-6-[(2,5-dimethylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 20921508
2-[(2,5-dimethylphenyl)methyl]-6-[(3-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 18592660
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

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 20921519) is N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is Cc1ccc(C)c(CN2CCCN(CC(=O)Nc3cc(C)ccc3C)S2(=O)=O)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The InChIKey is APSRCGUUHMWWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16-6-8-18(3)20(12-16)14-24-10-5-11-25(29(24,27)28)15-22(26)23-21-13-17(2)7-9-19(21)4/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,23,26).
What are the key properties of N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 20921519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).