3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide

C13H14BrN3OS — CID 676094

IUPAC3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)(C)c1nnc(NC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C13H14BrN3OS/c1-13(2,3)11-16-17-12(19-11)15-10(18)8-5-4-6-9(14)7-8/h4-7H,1-3H3,(H,15,17,18)
InChIKeyZWCYIMVRPHTUQB-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.85
Rot. Bonds2

About 3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide

3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 676094) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID676094
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)(C)c1nnc(NC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C13H14BrN3OS/c1-13(2,3)11-16-17-12(19-11)15-10(18)8-5-4-6-9(14)7-8/h4-7H,1-3H3,(H,15,17,18)
InChIKeyZWCYIMVRPHTUQB-UHFFFAOYSA-N
XLogP3.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide (CID 676094) is 3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide is CC(C)(C)c1nnc(NC(=O)c2cccc(Br)c2)s1.
What is the InChIKey of 3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is ZWCYIMVRPHTUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-13(2,3)11-16-17-12(19-11)15-10(18)8-5-4-6-9(14)7-8/h4-7H,1-3H3,(H,15,17,18).
What are the key properties of 3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide?
3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 340.25 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 676094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).