N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide

C14H17N3O4S — CID 3154248

IUPACN-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1ccc(C2SC(NC(C)=O)=NN2C(C)=O)cc1OC
InChIInChI=1S/C14H17N3O4S/c1-8(18)15-14-16-17(9(2)19)13(22-14)10-5-6-11(20-3)12(7-10)21-4/h5-7,13H,1-4H3,(H,15,16,18)
InChIKeyCGKLNNVWWXENJJ-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.70
Rot. Bonds3

About N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 3154248) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID3154248
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1ccc(C2SC(NC(C)=O)=NN2C(C)=O)cc1OC
InChIInChI=1S/C14H17N3O4S/c1-8(18)15-14-16-17(9(2)19)13(22-14)10-5-6-11(20-3)12(7-10)21-4/h5-7,13H,1-4H3,(H,15,16,18)
InChIKeyCGKLNNVWWXENJJ-UHFFFAOYSA-N
XLogP1.70
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 3154248) is N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is COc1ccc(C2SC(NC(C)=O)=NN2C(C)=O)cc1OC.
What is the InChIKey of N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is CGKLNNVWWXENJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-8(18)15-14-16-17(9(2)19)13(22-14)10-5-6-11(20-3)12(7-10)21-4/h5-7,13H,1-4H3,(H,15,16,18).
What are the key properties of N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 323.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-(3,4-dimethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 3154248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).