N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H22N4O2S — CID 17120937

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)cc(N2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)c1
InChIInChI=1S/C22H22N4O2S/c1-14-8-15(2)10-18(9-14)26-13-17(12-20(26)27)21(28)23-22-25-24-19(29-22)11-16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3,(H,23,25,28)
InChIKeyVRJRUVCQMPIMTE-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.74
Rot. Bonds5

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17120937) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17120937
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)cc(N2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)c1
InChIInChI=1S/C22H22N4O2S/c1-14-8-15(2)10-18(9-14)26-13-17(12-20(26)27)21(28)23-22-25-24-19(29-22)11-16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3,(H,23,25,28)
InChIKeyVRJRUVCQMPIMTE-UHFFFAOYSA-N
XLogP3.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120940
1-(3,5-dimethylphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17120915
1-(3-methylphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120694
1-(3-methylphenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120756
(3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40963991
1-(3,5-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17120874
(3R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 9352606
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080597
1-(3-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120741
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082058
(3S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7268966
(3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9399696

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17120937) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(C)cc(N2CC(C(=O)Nc3nnc(Cc4ccccc4)s3)CC2=O)c1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VRJRUVCQMPIMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-8-15(2)10-18(9-14)26-13-17(12-20(26)27)21(28)23-22-25-24-19(29-22)11-16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3,(H,23,25,28).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17120937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).