(5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

C12H18FN3OS2 — CID 141078119

IUPAC(5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CNCCF)N1CCSc1nccs1
InChIInChI=1S/C12H18FN3OS2/c13-3-4-14-9-10-1-2-11(17)16(10)6-8-19-12-15-5-7-18-12/h5,7,10,14H,1-4,6,8-9H2/t10-/m1/s1
InChIKeyFLRXZFJJHNOLPF-SNVBAGLBSA-N
MW303.43 g/mol
LogP1.79
Rot. Bonds8

About (5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

(5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (PubChem CID 141078119) has the molecular formula C12H18FN3OS2 and a molecular weight of 303.43 g/mol. Its IUPAC name is (5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
PubChem CID141078119
Molecular FormulaC12H18FN3OS2
Molecular Weight303.43 g/mol
Exact Mass303.09
IUPAC Name(5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CNCCF)N1CCSc1nccs1
InChIInChI=1S/C12H18FN3OS2/c13-3-4-14-9-10-1-2-11(17)16(10)6-8-19-12-15-5-7-18-12/h5,7,10,14H,1-4,6,8-9H2/t10-/m1/s1
InChIKeyFLRXZFJJHNOLPF-SNVBAGLBSA-N
XLogP1.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(acetylamino)-N-methyl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 86285742
(2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 164628606
(5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one
CID 138966385
2-[1-(4,4,4-Trifluorobutanoyl)pyrrolidin-2-yl]-1,3-thiazole
CID 90653836
4,4,4-trifluoro-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 100067998
4,4,4-trifluoro-1-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 100067999
N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110289668
N-[2-(1,3-thiazol-2-yl)propan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110870063
4,4-difluoro-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 120351701
4,4-difluoro-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 120351702
4,4-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120351737
4,4-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 120351738

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (CID 141078119) is (5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is O=C1CC[C@H](CNCCF)N1CCSc1nccs1.
What is the InChIKey of (5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The InChIKey is FLRXZFJJHNOLPF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18FN3OS2/c13-3-4-14-9-10-1-2-11(17)16(10)6-8-19-12-15-5-7-18-12/h5,7,10,14H,1-4,6,8-9H2/t10-/m1/s1.
What are the key properties of (5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
(5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one has a molecular weight of 303.43 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 141078119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).