1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C17H20N4O3S2 — CID 4543134

IUPAC1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3nnc(SCC)s3)CC2=O)cc1
InChIInChI=1S/C17H20N4O3S2/c1-3-24-13-7-5-12(6-8-13)21-10-11(9-14(21)22)15(23)18-16-19-20-17(26-16)25-4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19,23)
InChIKeyNAKMEQYYUUABJL-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.04
Rot. Bonds7

About 1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 4543134) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID4543134
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3nnc(SCC)s3)CC2=O)cc1
InChIInChI=1S/C17H20N4O3S2/c1-3-24-13-7-5-12(6-8-13)21-10-11(9-14(21)22)15(23)18-16-19-20-17(26-16)25-4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19,23)
InChIKeyNAKMEQYYUUABJL-UHFFFAOYSA-N
XLogP3.04
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 4543134) is 1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2CC(C(=O)Nc3nnc(SCC)s3)CC2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NAKMEQYYUUABJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-3-24-13-7-5-12(6-8-13)21-10-11(9-14(21)22)15(23)18-16-19-20-17(26-16)25-4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19,23).
What are the key properties of 1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4543134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).