2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

C13H13BrFN3OS — CID 5017353

IUPAC2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C13H13BrFN3OS/c1-7(2)10(14)11(19)16-13-18-17-12(20-13)8-3-5-9(15)6-4-8/h3-7,10H,1-2H3,(H,16,18,19)
InChIKeyZLDKPSXUIRBUQB-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.70
Rot. Bonds4

About 2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide

2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 5017353) has the molecular formula C13H13BrFN3OS and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID5017353
Molecular FormulaC13H13BrFN3OS
Molecular Weight358.24 g/mol
Exact Mass356.99
IUPAC Name2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C13H13BrFN3OS/c1-7(2)10(14)11(19)16-13-18-17-12(20-13)8-3-5-9(15)6-4-8/h3-7,10H,1-2H3,(H,16,18,19)
InChIKeyZLDKPSXUIRBUQB-UHFFFAOYSA-N
XLogP3.70
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 5017353) is 2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is ZLDKPSXUIRBUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3OS/c1-7(2)10(14)11(19)16-13-18-17-12(20-13)8-3-5-9(15)6-4-8/h3-7,10H,1-2H3,(H,16,18,19).
What are the key properties of 2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 358.24 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 5017353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).