1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one

C14H17N3O2S — CID 1133973

IUPAC1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(CNc2ccc(C)cc2C)o1
InChIInChI=1S/C14H17N3O2S/c1-9-4-5-12(10(2)6-9)15-7-13-16-17-14(19-13)20-8-11(3)18/h4-6,15H,7-8H2,1-3H3
InChIKeyIZKGSOVDPLTMNJ-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.98
Rot. Bonds6

About 1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one

1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one (PubChem CID 1133973) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
PubChem CID1133973
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(CNc2ccc(C)cc2C)o1
InChIInChI=1S/C14H17N3O2S/c1-9-4-5-12(10(2)6-9)15-7-13-16-17-14(19-13)20-8-11(3)18/h4-6,15H,7-8H2,1-3H3
InChIKeyIZKGSOVDPLTMNJ-UHFFFAOYSA-N
XLogP2.98
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one with MolForge

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Related Compounds

cyclohexyl 2-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 654608
N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3167516
N-(2,4-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126345428
2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1206525
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
CID 110652448
2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid
CID 82295165
N-(2,5-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1276560
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 39403307
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 112786963
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 1147417
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
CID 110652635
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 4142838

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one (CID 1133973) is 1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(CNc2ccc(C)cc2C)o1.
What is the InChIKey of 1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
The InChIKey is IZKGSOVDPLTMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9-4-5-12(10(2)6-9)15-7-13-16-17-14(19-13)20-8-11(3)18/h4-6,15H,7-8H2,1-3H3.
What are the key properties of 1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one?
1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one has a molecular weight of 291.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2,4-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 1133973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).