1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone

C16H16FN3O2S — CID 124623314

IUPAC1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone
SMILESCc1nnsc1C(=O)N1CCC[C@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O2S/c1-10-15(23-19-18-10)16(22)20-8-2-3-13(20)9-14(21)11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-9H2,1H3/t13-/m0/s1
InChIKeyLJBJBKPRZKURHN-ZDUSSCGKSA-N
MW333.39 g/mol
LogP2.86
Rot. Bonds4

About 1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone

1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone (PubChem CID 124623314) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone
PubChem CID124623314
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone
SMILESCc1nnsc1C(=O)N1CCC[C@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O2S/c1-10-15(23-19-18-10)16(22)20-8-2-3-13(20)9-14(21)11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-9H2,1H3/t13-/m0/s1
InChIKeyLJBJBKPRZKURHN-ZDUSSCGKSA-N
XLogP2.86
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 99796063
1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone
CID 124740123
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 115316269
1-(4-fluorophenyl)-2-[1-(5-hydroxypyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 119052252
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
6-cyclopropyl-2-[[1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923404
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 79028325
(4-methylthiadiazol-5-yl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 62273018
2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 124616282
(4-fluorophenyl)-(2-propylpyrrolidin-1-yl)methanone
CID 142034272
2-(1-ethylsulfonylpyrrolidin-2-yl)-1-(4-fluorophenyl)ethanone
CID 75517519
2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone
CID 75425281

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone (CID 124623314) is 1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone is Cc1nnsc1C(=O)N1CCC[C@H]1CC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone?
The InChIKey is LJBJBKPRZKURHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-10-15(23-19-18-10)16(22)20-8-2-3-13(20)9-14(21)11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-9H2,1H3/t13-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone?
1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone has a molecular weight of 333.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 124623314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).