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

C15H14FN5O3S2 — CID 24892572

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C15H14FN5O3S2/c16-9-1-3-10(4-2-9)21-6-8(5-12(21)23)13(24)18-14-19-20-15(26-14)25-7-11(17)22/h1-4,8H,5-7H2,(H2,17,22)(H,18,19,24)
InChIKeyDWNYJDSGBMDTAC-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.25
Rot. Bonds6

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

N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 24892572) has the molecular formula C15H14FN5O3S2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID24892572
Molecular FormulaC15H14FN5O3S2
Molecular Weight395.44 g/mol
Exact Mass395.05
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C15H14FN5O3S2/c16-9-1-3-10(4-2-9)21-6-8(5-12(21)23)13(24)18-14-19-20-15(26-14)25-7-11(17)22/h1-4,8H,5-7H2,(H2,17,22)(H,18,19,24)
InChIKeyDWNYJDSGBMDTAC-UHFFFAOYSA-N
XLogP1.25
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
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 N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 24892572) is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is NC(=O)CSc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)s1.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DWNYJDSGBMDTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O3S2/c16-9-1-3-10(4-2-9)21-6-8(5-12(21)23)13(24)18-14-19-20-15(26-14)25-7-11(17)22/h1-4,8H,5-7H2,(H2,17,22)(H,18,19,24).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24892572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).