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

C12H12BrN3OS — CID 753907

IUPAC4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C12H12BrN3OS/c1-7(2)11-15-16-12(18-11)14-10(17)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H,14,16,17)
InChIKeyLXLXBTGTFWQUTI-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.68
Rot. Bonds3

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

4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 753907) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID753907
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C12H12BrN3OS/c1-7(2)11-15-16-12(18-11)14-10(17)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H,14,16,17)
InChIKeyLXLXBTGTFWQUTI-UHFFFAOYSA-N
XLogP3.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-(5-propan-2-yl-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 4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 753907) is 4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is CC(C)c1nnc(NC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LXLXBTGTFWQUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c1-7(2)11-15-16-12(18-11)14-10(17)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H,14,16,17).
What are the key properties of 4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 326.22 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 753907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).