1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C18H22N4O4S — CID 42655350

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)Nc3nnc(C)s3)CC2=O)cc1OC
InChIInChI=1S/C18H22N4O4S/c1-11-20-21-18(27-11)19-17(24)13-9-16(23)22(10-13)7-6-12-4-5-14(25-2)15(8-12)26-3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,21,24)
InChIKeyDBUZBECYTVZFGC-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.89
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42655350) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42655350
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)Nc3nnc(C)s3)CC2=O)cc1OC
InChIInChI=1S/C18H22N4O4S/c1-11-20-21-18(27-11)19-17(24)13-9-16(23)22(10-13)7-6-12-4-5-14(25-2)15(8-12)26-3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,21,24)
InChIKeyDBUZBECYTVZFGC-UHFFFAOYSA-N
XLogP1.89
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 29131227
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2567773
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010153
(3S)-N-(4-bromo-3-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 2403428
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997316
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
N-(3-cyanophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51143300
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55407669
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010219
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41104971

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 42655350) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)Nc3nnc(C)s3)CC2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DBUZBECYTVZFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-11-20-21-18(27-11)19-17(24)13-9-16(23)22(10-13)7-6-12-4-5-14(25-2)15(8-12)26-3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,19,21,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42655350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).