1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one

C21H22N4O3S — CID 133485289

IUPAC1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one
SMILESCOc1cc(OC)cc(N2CCC(N(C)c3nc(-c4ccccc4)ns3)C2=O)c1
InChIInChI=1S/C21H22N4O3S/c1-24(21-22-19(23-29-21)14-7-5-4-6-8-14)18-9-10-25(20(18)26)15-11-16(27-2)13-17(12-15)28-3/h4-8,11-13,18H,9-10H2,1-3H3
InChIKeyVXWKSKREVFNTHZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.46
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one

1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one (PubChem CID 133485289) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one
PubChem CID133485289
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one
SMILESCOc1cc(OC)cc(N2CCC(N(C)c3nc(-c4ccccc4)ns3)C2=O)c1
InChIInChI=1S/C21H22N4O3S/c1-24(21-22-19(23-29-21)14-7-5-4-6-8-14)18-9-10-25(20(18)26)15-11-16(27-2)13-17(12-15)28-3/h4-8,11-13,18H,9-10H2,1-3H3
InChIKeyVXWKSKREVFNTHZ-UHFFFAOYSA-N
XLogP3.46
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[(3-ethyl-1,2,4-thiadiazol-5-yl)-methylamino]pyrrolidin-2-one
CID 133428745
1-(3,5-dimethoxyphenyl)-3-[[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-methylamino]pyrrolidin-2-one
CID 138998986
(3S)-3-[2,2-difluoroethyl(methyl)amino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one
CID 96525253
(2R)-2-amino-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]-N-methylpropanamide;hydrochloride
CID 119341756
(3S)-1-(3,5-dimethoxyphenyl)-3-[methyl(1H-pyrazol-5-ylmethyl)amino]pyrrolidin-2-one
CID 124608907
3-(2-aminophenyl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]-N-methylpropanamide;hydrochloride
CID 120611677
3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 120904511
N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]-N-methyl-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940318
(3S)-1-(3,5-dimethoxyphenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyrrolidin-2-one
CID 124508156
N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119815344
1-(3,5-dimethoxyphenyl)-3-[methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]pyrrolidin-2-one;hydrochloride
CID 120904513
7-amino-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]-N-methylheptanamide;hydrochloride
CID 119815316

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one (CID 133485289) is 1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one is COc1cc(OC)cc(N2CCC(N(C)c3nc(-c4ccccc4)ns3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one?
The InChIKey is VXWKSKREVFNTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-24(21-22-19(23-29-21)14-7-5-4-6-8-14)18-9-10-25(20(18)26)15-11-16(27-2)13-17(12-15)28-3/h4-8,11-13,18H,9-10H2,1-3H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one?
1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one has a molecular weight of 410.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[methyl-(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 133485289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).