N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide

C18H26N4O4S — CID 9280916

IUPACN-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
SMILESCOc1ccc(-c2nn(CN(C)CC(=O)NC(C)(C)C)c(=S)o2)cc1OC
InChIInChI=1S/C18H26N4O4S/c1-18(2,3)19-15(23)10-21(4)11-22-17(27)26-16(20-22)12-7-8-13(24-5)14(9-12)25-6/h7-9H,10-11H2,1-6H3,(H,19,23)
InChIKeyOYXDSTBRDMAQCC-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.69
Rot. Bonds7

About N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide

N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide (PubChem CID 9280916) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
PubChem CID9280916
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC NameN-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
SMILESCOc1ccc(-c2nn(CN(C)CC(=O)NC(C)(C)C)c(=S)o2)cc1OC
InChIInChI=1S/C18H26N4O4S/c1-18(2,3)19-15(23)10-21(4)11-22-17(27)26-16(20-22)12-7-8-13(24-5)14(9-12)25-6/h7-9H,10-11H2,1-6H3,(H,19,23)
InChIKeyOYXDSTBRDMAQCC-UHFFFAOYSA-N
XLogP2.69
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 56696877
N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281173
5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 55430163
N-cyclopropyl-2-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9286105
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 55351955
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9285671
[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55626899
2-(N-acetyl-3,4-dimethoxyanilino)-N-tert-butylacetamide
CID 113174873
N-tert-butyl-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl-ethylamino]acetamide
CID 8795767
2-[(5-acetyl-2-methoxyphenyl)methyl-methylamino]-N-tert-butylacetamide
CID 8766908
N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281152
N-[2-(tert-butylamino)-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylacetamide
CID 30471741

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide (CID 9280916) is N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide is COc1ccc(-c2nn(CN(C)CC(=O)NC(C)(C)C)c(=S)o2)cc1OC.
What is the InChIKey of N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide?
The InChIKey is OYXDSTBRDMAQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-18(2,3)19-15(23)10-21(4)11-22-17(27)26-16(20-22)12-7-8-13(24-5)14(9-12)25-6/h7-9H,10-11H2,1-6H3,(H,19,23).
What are the key properties of N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide?
N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide has a molecular weight of 394.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide is sourced from PubChem (CID 9280916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).