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

C20H19N3O2S — CID 55819469

IUPAC4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)ns2)cc1C
InChIInChI=1S/C20H19N3O2S/c1-13-8-9-16(12-14(13)2)17(24)10-11-18(25)21-20-22-19(23-26-20)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,21,22,23,25)
InChIKeyOMZUMBQZWNXZKJ-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.42
Rot. Bonds6

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

4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide (PubChem CID 55819469) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide
PubChem CID55819469
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)ns2)cc1C
InChIInChI=1S/C20H19N3O2S/c1-13-8-9-16(12-14(13)2)17(24)10-11-18(25)21-20-22-19(23-26-20)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,21,22,23,25)
InChIKeyOMZUMBQZWNXZKJ-UHFFFAOYSA-N
XLogP4.42
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[3-oxo-3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]propyl]carbamate
CID 51091845
2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 108796734
4-(3,4-dimethylphenyl)-4-oxo-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)butanamide
CID 108727904
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 126213805
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108808019
4-(3,4-dimethylphenyl)-N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-oxobutanamide
CID 108727737
propan-2-yl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796730
2-(4-chlorophenyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 17013300
(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
CID 135291997
2-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 4182320
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 55750393
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 29412251

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide (CID 55819469) is 4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide is Cc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)ns2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide?
The InChIKey is OMZUMBQZWNXZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-8-9-16(12-14(13)2)17(24)10-11-18(25)21-20-22-19(23-26-20)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,21,22,23,25).
What are the key properties of 4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide?
4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide has a molecular weight of 365.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide is sourced from PubChem (CID 55819469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).