N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide

C20H27N3O3S2 — CID 9437755

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CCCCCN1C(=O)CSC1=S
InChIInChI=1S/C20H27N3O3S2/c1-14-8-7-9-15(2)19(14)21-16(24)12-22(3)17(25)10-5-4-6-11-23-18(26)13-28-20(23)27/h7-9H,4-6,10-13H2,1-3H3,(H,21,24)
InChIKeyPIAPVFVJSKNPJL-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.12
Rot. Bonds9

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide (PubChem CID 9437755) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
PubChem CID9437755
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CCCCCN1C(=O)CSC1=S
InChIInChI=1S/C20H27N3O3S2/c1-14-8-7-9-15(2)19(14)21-16(24)12-22(3)17(25)10-5-4-6-11-23-18(26)13-28-20(23)27/h7-9H,4-6,10-13H2,1-3H3,(H,21,24)
InChIKeyPIAPVFVJSKNPJL-UHFFFAOYSA-N
XLogP3.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9479725
4-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbutanamide
CID 119267877
6-acetamido-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylhexanamide
CID 112791840
2-methyl-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
CID 9220858
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 8501081
N-(4-methylphenyl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9411691
N-(2,6-dimethylphenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034058
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-indol-1-yl-N-methylpropanamide
CID 26286651
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)-N-methylbutanamide
CID 31930851
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626879
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylphenoxy)propanamide
CID 9437503
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-thiophen-3-ylpropanamide
CID 30492683

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide (CID 9437755) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCCCCN1C(=O)CSC1=S.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The InChIKey is PIAPVFVJSKNPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-14-8-7-9-15(2)19(14)21-16(24)12-22(3)17(25)10-5-4-6-11-23-18(26)13-28-20(23)27/h7-9H,4-6,10-13H2,1-3H3,(H,21,24).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide has a molecular weight of 421.59 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide is sourced from PubChem (CID 9437755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).