1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C15H13FN4OS — CID 129285272

IUPAC1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESN#CN1CCC(F)(C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIInChI=1S/C15H13FN4OS/c16-15(6-7-20(9-15)10-17)13(21)19-14-18-8-12(22-14)11-4-2-1-3-5-11/h1-5,8H,6-7,9H2,(H,18,19,21)
InChIKeyFWOJFVNNHZFPJX-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.64
Rot. Bonds3

About 1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 129285272) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID129285272
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC Name1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESN#CN1CCC(F)(C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIInChI=1S/C15H13FN4OS/c16-15(6-7-20(9-15)10-17)13(21)19-14-18-8-12(22-14)11-4-2-1-3-5-11/h1-5,8H,6-7,9H2,(H,18,19,21)
InChIKeyFWOJFVNNHZFPJX-UHFFFAOYSA-N
XLogP2.64
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 129285272) is 1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is N#CN1CCC(F)(C(=O)Nc2ncc(-c3ccccc3)s2)C1.
What is the InChIKey of 1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is FWOJFVNNHZFPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS/c16-15(6-7-20(9-15)10-17)13(21)19-14-18-8-12(22-14)11-4-2-1-3-5-11/h1-5,8H,6-7,9H2,(H,18,19,21).
What are the key properties of 1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-fluoro-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 129285272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).