5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one

C17H20FN3OS — CID 126466041

IUPAC5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CCNCc2ccccc2F)N1Cc1nccs1
InChIInChI=1S/C17H20FN3OS/c18-15-4-2-1-3-13(15)11-19-8-7-14-5-6-17(22)21(14)12-16-20-9-10-23-16/h1-4,9-10,14,19H,5-8,11-12H2
InChIKeyPJFMTKMJVMDDOB-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.95
Rot. Bonds7

About 5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one

5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one (PubChem CID 126466041) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one
PubChem CID126466041
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CCNCc2ccccc2F)N1Cc1nccs1
InChIInChI=1S/C17H20FN3OS/c18-15-4-2-1-3-13(15)11-19-8-7-14-5-6-17(22)21(14)12-16-20-9-10-23-16/h1-4,9-10,14,19H,5-8,11-12H2
InChIKeyPJFMTKMJVMDDOB-UHFFFAOYSA-N
XLogP2.95
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895812
(2S)-N-[5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646603
H-Phe-Pro-Arg-thiazol-2-yl
CID 73351606
Biseokeaniamide A
CID 137628581
(S)-N-((S)-5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-yl)-1-((R)-2-(methylamino)-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10696697
(S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-yl)-1-((R)-2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10874168
N-(2-fluorobenzyl)-3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide
CID 16192085
2-(4-Benzyl-2-oxo-piperazin-1-yl)-N-[(R)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376056
2-(4-benzyl-2-oxopiperazin-1-yl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
CID 44453410
N-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-4-piperidin-1-ylbutanamide
CID 164610288
4-(azepan-1-yl)-N-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164622247
4-(azepan-1-yl)-N-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164622624

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one (CID 126466041) is 5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one is O=C1CCC(CCNCc2ccccc2F)N1Cc1nccs1.
What is the InChIKey of 5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is PJFMTKMJVMDDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c18-15-4-2-1-3-13(15)11-19-8-7-14-5-6-17(22)21(14)12-16-20-9-10-23-16/h1-4,9-10,14,19H,5-8,11-12H2.
What are the key properties of 5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one?
5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 333.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 126466041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).