[(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone

C25H22N4O3S — CID 10139320

IUPAC[(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
SMILESCO/N=C1\C[C@@H](c2nc(Cc3cccs3)no2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H22N4O3S/c1-31-27-20-14-22(24-26-23(28-32-24)15-21-8-5-13-33-21)29(16-20)25(30)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-13,22H,14-16H2,1H3/b27-20+/t22-/m0/s1
InChIKeyISBUAAIVQSTNNV-LMTFXULLSA-N
MW458.54 g/mol
LogP4.98
Rot. Bonds6

About [(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone

[(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 10139320) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is [(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
PubChem CID10139320
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name[(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
SMILESCO/N=C1\C[C@@H](c2nc(Cc3cccs3)no2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H22N4O3S/c1-31-27-20-14-22(24-26-23(28-32-24)15-21-8-5-13-33-21)29(16-20)25(30)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-13,22H,14-16H2,1H3/b27-20+/t22-/m0/s1
InChIKeyISBUAAIVQSTNNV-LMTFXULLSA-N
XLogP4.98
TPSA80.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,4E)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10110957
[(2S)-4-methoxyimino-2-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58714514
[2-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 72807488
2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 139969973
[(2S,4Z)-4-methoxyimino-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58714570
[4-(4-fluorophenyl)phenyl]-[(4E)-4-methoxyimino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 21061475
[(2S,4E)-2-(5-ethenyl-1,2,4-oxadiazol-3-yl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10293622
N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide
CID 58714548
2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 58714590
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
[(2S,4Z)-2-(2-hydroxyethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585499
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983

Frequently Asked Questions

What is the IUPAC name of [(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone (CID 10139320) is [(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone is CO/N=C1\C[C@@H](c2nc(Cc3cccs3)no2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of [(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is ISBUAAIVQSTNNV-LMTFXULLSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-31-27-20-14-22(24-26-23(28-32-24)15-21-8-5-13-33-21)29(16-20)25(30)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-13,22H,14-16H2,1H3/b27-20+/t22-/m0/s1.
What are the key properties of [(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone?
[(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 458.54 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 10139320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).