3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

C13H15N3O4S — CID 812637

IUPAC3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(C)s2)cc(OC)c1OC
InChIInChI=1S/C13H15N3O4S/c1-7-15-16-13(21-7)14-12(17)8-5-9(18-2)11(20-4)10(6-8)19-3/h5-6H,1-4H3,(H,14,16,17)
InChIKeyJRYRDCFOOOEDCT-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.12
Rot. Bonds5

About 3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 812637) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID812637
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnc(C)s2)cc(OC)c1OC
InChIInChI=1S/C13H15N3O4S/c1-7-15-16-13(21-7)14-12(17)8-5-9(18-2)11(20-4)10(6-8)19-3/h5-6H,1-4H3,(H,14,16,17)
InChIKeyJRYRDCFOOOEDCT-UHFFFAOYSA-N
XLogP2.12
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 812637) is 3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(C)s2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is JRYRDCFOOOEDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-7-15-16-13(21-7)14-12(17)8-5-9(18-2)11(20-4)10(6-8)19-3/h5-6H,1-4H3,(H,14,16,17).
What are the key properties of 3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 309.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 812637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).