N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide

C22H27N3O4S — CID 25102433

IUPACN-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H27N3O4S/c1-15-6-5-7-16(2)22(15)24-19(26)12-25(3)21(28)14-30-13-20(27)23-17-8-10-18(29-4)11-9-17/h5-11H,12-14H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyCONUONVKATXZAR-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.08
Rot. Bonds9

About N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide

N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide (PubChem CID 25102433) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide
PubChem CID25102433
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C22H27N3O4S/c1-15-6-5-7-16(2)22(15)24-19(26)12-25(3)21(28)14-30-13-20(27)23-17-8-10-18(29-4)11-9-17/h5-11H,12-14H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyCONUONVKATXZAR-UHFFFAOYSA-N
XLogP3.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide (CID 25102433) is N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide is COc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide?
The InChIKey is CONUONVKATXZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15-6-5-7-16(2)22(15)24-19(26)12-25(3)21(28)14-30-13-20(27)23-17-8-10-18(29-4)11-9-17/h5-11H,12-14H2,1-4H3,(H,23,27)(H,24,26).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide?
N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide has a molecular weight of 429.54 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide is sourced from PubChem (CID 25102433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).