1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one

C13H15N3O3S — CID 647717

IUPAC1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCOc1ccc(Nc2nc(CC(C)=O)ns2)cc1OC
InChIInChI=1S/C13H15N3O3S/c1-8(17)6-12-15-13(20-16-12)14-9-4-5-10(18-2)11(7-9)19-3/h4-5,7H,6H2,1-3H3,(H,14,15,16)
InChIKeyNNHHHPLVQBGVEO-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.43
Rot. Bonds6

About 1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one

1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 647717) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID647717
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCOc1ccc(Nc2nc(CC(C)=O)ns2)cc1OC
InChIInChI=1S/C13H15N3O3S/c1-8(17)6-12-15-13(20-16-12)14-9-4-5-10(18-2)11(7-9)19-3/h4-5,7H,6H2,1-3H3,(H,14,15,16)
InChIKeyNNHHHPLVQBGVEO-UHFFFAOYSA-N
XLogP2.43
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 647717) is 1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is COc1ccc(Nc2nc(CC(C)=O)ns2)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is NNHHHPLVQBGVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8(17)6-12-15-13(20-16-12)14-9-4-5-10(18-2)11(7-9)19-3/h4-5,7H,6H2,1-3H3,(H,14,15,16).
What are the key properties of 1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 293.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 647717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).