3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide

C12H11N3O2S — CID 12669831

IUPAC3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(=O)CC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C12H11N3O2S/c1-8(16)7-10(17)13-12-15-14-11(18-12)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,15,17)
InChIKeyXGLIQZHLHDQNHE-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.12
Rot. Bonds4

About 3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide

3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 12669831) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID12669831
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(=O)CC(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C12H11N3O2S/c1-8(16)7-10(17)13-12-15-14-11(18-12)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,15,17)
InChIKeyXGLIQZHLHDQNHE-UHFFFAOYSA-N
XLogP2.12
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
2-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 174783755
(2R)-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451460
N-[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzamide
CID 19256575
3-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 35567569
3,5,5-trimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)hexanamide
CID 134157729
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 55978389
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564
N-[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethyl]-4-phenylbenzamide
CID 55438240
4-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 33004637
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(propanoylamino)propanamide
CID 3463446
2-(4-ethylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 27991376

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide (CID 12669831) is 3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is CC(=O)CC(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is XGLIQZHLHDQNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-8(16)7-10(17)13-12-15-14-11(18-12)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,15,17).
What are the key properties of 3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide?
3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 261.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 12669831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).