4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

C13H12BrN3O2S — CID 2960325

IUPAC4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(C2CCCO2)s1)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O2S/c14-9-5-3-8(4-6-9)11(18)15-13-17-16-12(20-13)10-2-1-7-19-10/h3-6,10H,1-2,7H2,(H,15,17,18)
InChIKeyIZUZCSWZCCKNHI-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.40
Rot. Bonds3

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

4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2960325) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is 4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID2960325
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Name4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(C2CCCO2)s1)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O2S/c14-9-5-3-8(4-6-9)11(18)15-13-17-16-12(20-13)10-2-1-7-19-10/h3-6,10H,1-2,7H2,(H,15,17,18)
InChIKeyIZUZCSWZCCKNHI-UHFFFAOYSA-N
XLogP3.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 739348
4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 745385
3-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 745384
3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2235902
4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 745394
3-bromo-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676094
4-bromo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 753907
2-bromo-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 897765
3-bromo-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1799984
4-bromo-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 719954
2-Bromo-N-[5-(1-ethylpentyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 603319
2-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 739604

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (CID 2960325) is 4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(C2CCCO2)s1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is IZUZCSWZCCKNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c14-9-5-3-8(4-6-9)11(18)15-13-17-16-12(20-13)10-2-1-7-19-10/h3-6,10H,1-2,7H2,(H,15,17,18).
What are the key properties of 4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 354.23 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2960325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).