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

C17H15N3OS — CID 832881

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1
InChIInChI=1S/C17H15N3OS/c1-12-6-5-9-14(10-12)16(21)18-17-20-19-15(22-17)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20,21)
InChIKeyGMCBVWXPXJUHMG-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.69
Rot. Bonds4

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

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide (PubChem CID 832881) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide
PubChem CID832881
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1
InChIInChI=1S/C17H15N3OS/c1-12-6-5-9-14(10-12)16(21)18-17-20-19-15(22-17)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20,21)
InChIKeyGMCBVWXPXJUHMG-UHFFFAOYSA-N
XLogP3.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide (CID 832881) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide?
The InChIKey is GMCBVWXPXJUHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-12-6-5-9-14(10-12)16(21)18-17-20-19-15(22-17)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20,21).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide has a molecular weight of 309.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylbenzamide is sourced from PubChem (CID 832881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).