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

C13H13N3O3S — CID 49024048

IUPAC4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2nncs2)cc1
InChIInChI=1S/C13H13N3O3S/c1-19-10-4-2-9(3-5-10)11(17)6-7-12(18)15-13-16-14-8-20-13/h2-5,8H,6-7H2,1H3,(H,15,16,18)
InChIKeyLJAIJCCRMWNJSO-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.15
Rot. Bonds6

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

4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 49024048) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
PubChem CID49024048
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2nncs2)cc1
InChIInChI=1S/C13H13N3O3S/c1-19-10-4-2-9(3-5-10)11(17)6-7-12(18)15-13-16-14-8-20-13/h2-5,8H,6-7H2,1H3,(H,15,16,18)
InChIKeyLJAIJCCRMWNJSO-UHFFFAOYSA-N
XLogP2.15
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 49025371
N-(4-methoxyphenyl)-2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanylacetamide
CID 9457748
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370392
N-(4-iodophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 84569328
4-(4-methylphenoxy)-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 649235
4-(4-methoxyphenyl)-4-oxo-N-(2-oxo-1H-pyrimidin-6-yl)butanamide
CID 108807771
2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]-methylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 95623570
2-methoxy-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19183970
prop-2-enyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796465
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-4-(4-propan-2-ylphenyl)butanamide
CID 126204764
4-(4-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)butanamide
CID 49017115
[2-(4-methoxyphenyl)-2-oxoethyl] 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
CID 71912007

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide (CID 49024048) is 4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide is COc1ccc(C(=O)CCC(=O)Nc2nncs2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is LJAIJCCRMWNJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-19-10-4-2-9(3-5-10)11(17)6-7-12(18)15-13-16-14-8-20-13/h2-5,8H,6-7H2,1H3,(H,15,16,18).
What are the key properties of 4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide?
4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 291.33 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 49024048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).