1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C20H23N5O4S2 — CID 24892044

IUPAC1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)cc1
InChIInChI=1S/C20H23N5O4S2/c1-29-15-6-4-14(5-7-15)25-11-13(10-16(25)26)18(28)21-19-22-23-20(31-19)30-12-17(27)24-8-2-3-9-24/h4-7,13H,2-3,8-12H2,1H3,(H,21,22,28)
InChIKeyGRXMEMMQIKJISI-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.25
Rot. Bonds7

About 1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 24892044) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID24892044
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)cc1
InChIInChI=1S/C20H23N5O4S2/c1-29-15-6-4-14(5-7-15)25-11-13(10-16(25)26)18(28)21-19-22-23-20(31-19)30-12-17(27)24-8-2-3-9-24/h4-7,13H,2-3,8-12H2,1H3,(H,21,22,28)
InChIKeyGRXMEMMQIKJISI-UHFFFAOYSA-N
XLogP2.25
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-(4-Ethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (5-ethyl-[1,3,4]thiadiazol-2-yl)-amide
CID 6494528
2-Ethyl-N-(5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-butyramide
CID 652121
1-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]-2-pyrrolidinone
CID 2611539
2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2617545
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2981382
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3220474
N-(5-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)pentanamide
CID 3336954
3-[[5-(Prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4876409
1-(4-ethoxyphenyl)-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-oxopyrrolidine-3-carboxamide
CID 6494531
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6494533
N-(4-methoxyphenyl)-2-[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 16032678
N-(5-{[isobutyl(4-methoxyphenyl)amino]sulfonyl}-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 22518112

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 24892044) is 1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is GRXMEMMQIKJISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-29-15-6-4-14(5-7-15)25-11-13(10-16(25)26)18(28)21-19-22-23-20(31-19)30-12-17(27)24-8-2-3-9-24/h4-7,13H,2-3,8-12H2,1H3,(H,21,22,28).
What are the key properties of 1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-oxo-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 24892044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).