N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide

C18H17N3O3S — CID 1086869

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c(OC)c1
InChIInChI=1S/C18H17N3O3S/c1-23-13-8-9-14(15(11-13)24-2)17(22)19-18-21-20-16(25-18)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,21,22)
InChIKeyNYAGPCRJLCBJRS-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.40
Rot. Bonds6

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide (PubChem CID 1086869) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide
PubChem CID1086869
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c(OC)c1
InChIInChI=1S/C18H17N3O3S/c1-23-13-8-9-14(15(11-13)24-2)17(22)19-18-21-20-16(25-18)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,21,22)
InChIKeyNYAGPCRJLCBJRS-UHFFFAOYSA-N
XLogP3.40
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 777611
2-methoxy-4-(methylthio)-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1094114
4-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 794237
2,4-dimethoxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1094111
ethyl [(5E)-5-{[(2-methoxyphenyl)carbonyl]imino}-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetate
CID 665316
2-fluoro-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 697520
N-[5-(4-Fluoro-phenyl)-[1,3,4]thiadiazol-2-yl]-2-methoxy-benzamide
CID 741043
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 745396
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide
CID 869015
2,6-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1150758
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 1451418
2,6-dimethoxy-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1451530

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide (CID 1086869) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c(OC)c1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide?
The InChIKey is NYAGPCRJLCBJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-23-13-8-9-14(15(11-13)24-2)17(22)19-18-21-20-16(25-18)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,21,22).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide has a molecular weight of 355.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,4-dimethoxybenzamide is sourced from PubChem (CID 1086869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).