N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C16H17FN4O3 — CID 25480498

IUPACN-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C16H17FN4O3/c1-10-15(20-24-19-10)16(23)18-13-8-14(22)21(9-13)7-6-11-2-4-12(17)5-3-11/h2-5,13H,6-9H2,1H3,(H,18,23)/t13-/m0/s1
InChIKeyDJZPULUUSIKEMX-ZDUSSCGKSA-N
MW332.34 g/mol
LogP1.09
Rot. Bonds5

About N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 25480498) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID25480498
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC NameN-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C16H17FN4O3/c1-10-15(20-24-19-10)16(23)18-13-8-14(22)21(9-13)7-6-11-2-4-12(17)5-3-11/h2-5,13H,6-9H2,1H3,(H,18,23)/t13-/m0/s1
InChIKeyDJZPULUUSIKEMX-ZDUSSCGKSA-N
XLogP1.09
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 579737
2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
CID 24816744
(4-Methyl-1,2,5-oxadiazol-3-yl)-[3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 24791309
N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide
CID 16188922
4-amino-N-{2-[(2-fluorobenzyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide
CID 1945816
N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide
CID 16188271
2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
CID 16189060
4-amino-N-{2-[(4-fluorobenzyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide
CID 2304316
US11919855, Name NUCC-0202755
CID 166031159
4-amino-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 2975557
4-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 3118894
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 16673635

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 25480498) is N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1.
What is the InChIKey of N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is DJZPULUUSIKEMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-10-15(20-24-19-10)16(23)18-13-8-14(22)21(9-13)7-6-11-2-4-12(17)5-3-11/h2-5,13H,6-9H2,1H3,(H,18,23)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 332.34 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 25480498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).