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

C9H9FN4OS — CID 155329443

IUPAC(3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2ncc(F)s2)C1
InChIInChI=1S/C9H9FN4OS/c10-7-3-12-9(16-7)13-8(15)6-1-2-14(4-6)5-11/h3,6H,1-2,4H2,(H,12,13,15)/t6-/m0/s1
InChIKeyNFEBXRSCZAKZPK-LURJTMIESA-N
MW240.26 g/mol
LogP1.02
Rot. Bonds2

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

(3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 155329443) has the molecular formula C9H9FN4OS and a molecular weight of 240.26 g/mol. Its IUPAC name is (3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID155329443
Molecular FormulaC9H9FN4OS
Molecular Weight240.26 g/mol
Exact Mass240.05
IUPAC Name(3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2ncc(F)s2)C1
InChIInChI=1S/C9H9FN4OS/c10-7-3-12-9(16-7)13-8(15)6-1-2-14(4-6)5-11/h3,6H,1-2,4H2,(H,12,13,15)/t6-/m0/s1
InChIKeyNFEBXRSCZAKZPK-LURJTMIESA-N
XLogP1.02
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.02
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 (3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 155329443) is (3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is N#CN1CC[C@H](C(=O)Nc2ncc(F)s2)C1.
What is the InChIKey of (3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is NFEBXRSCZAKZPK-LURJTMIESA-N. The full InChI is InChI=1S/C9H9FN4OS/c10-7-3-12-9(16-7)13-8(15)6-1-2-14(4-6)5-11/h3,6H,1-2,4H2,(H,12,13,15)/t6-/m0/s1.
What are the key properties of (3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 240.26 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-(5-fluoro-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155329443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).