(E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C22H20N4O2S — CID 17203849

IUPAC(E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESC/C(=C\c1ccccc1)C(=O)Nc1nnc(C2CC(=O)N(c3ccccc3)C2)s1
InChIInChI=1S/C22H20N4O2S/c1-15(12-16-8-4-2-5-9-16)20(28)23-22-25-24-21(29-22)17-13-19(27)26(14-17)18-10-6-3-7-11-18/h2-12,17H,13-14H2,1H3,(H,23,25,28)/b15-12+
InChIKeyPCDSOHKERKRRND-NTCAYCPXSA-N
MW404.50 g/mol
LogP4.10
Rot. Bonds5

About (E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

(E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 17203849) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID17203849
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESC/C(=C\c1ccccc1)C(=O)Nc1nnc(C2CC(=O)N(c3ccccc3)C2)s1
InChIInChI=1S/C22H20N4O2S/c1-15(12-16-8-4-2-5-9-16)20(28)23-22-25-24-21(29-22)17-13-19(27)26(14-17)18-10-6-3-7-11-18/h2-12,17H,13-14H2,1H3,(H,23,25,28)/b15-12+
InChIKeyPCDSOHKERKRRND-NTCAYCPXSA-N
XLogP4.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylprop-2-enamide
CID 17203843
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 17203638
N-[5-[(3S)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 27262189
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide
CID 17203283
3-benzamido-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203887
N-[5-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40966043
(E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 17203479
4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203945
5-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 17203654
N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 52996304
(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 17203758
3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203899

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 17203849) is (E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is C/C(=C\c1ccccc1)C(=O)Nc1nnc(C2CC(=O)N(c3ccccc3)C2)s1.
What is the InChIKey of (E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is PCDSOHKERKRRND-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15(12-16-8-4-2-5-9-16)20(28)23-22-25-24-21(29-22)17-13-19(27)26(14-17)18-10-6-3-7-11-18/h2-12,17H,13-14H2,1H3,(H,23,25,28)/b15-12+.
What are the key properties of (E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
(E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 404.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 17203849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).