1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C19H20FN5O4S2 — CID 24892041

IUPAC1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H20FN5O4S2/c20-13-1-3-14(4-2-13)25-10-12(9-15(25)26)17(28)21-18-22-23-19(31-18)30-11-16(27)24-5-7-29-8-6-24/h1-4,12H,5-11H2,(H,21,22,28)
InChIKeyURKISAKLESWHGC-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.62
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 24892041) has the molecular formula C19H20FN5O4S2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID24892041
Molecular FormulaC19H20FN5O4S2
Molecular Weight465.53 g/mol
Exact Mass465.09
IUPAC Name1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C19H20FN5O4S2/c20-13-1-3-14(4-2-13)25-10-12(9-15(25)26)17(28)21-18-22-23-19(31-18)30-11-16(27)24-5-7-29-8-6-24/h1-4,12H,5-11H2,(H,21,22,28)
InChIKeyURKISAKLESWHGC-UHFFFAOYSA-N
XLogP1.62
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 24892041) is 1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)C1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is URKISAKLESWHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O4S2/c20-13-1-3-14(4-2-13)25-10-12(9-15(25)26)17(28)21-18-22-23-19(31-18)30-11-16(27)24-5-7-29-8-6-24/h1-4,12H,5-11H2,(H,21,22,28).
What are the key properties of 1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24892041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).