2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide

C25H28N6O4 — CID 58714590

IUPAC2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCON=C1C[C@@H](c2noc(CNC(=O)CN(C)C)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H28N6O4/c1-30(2)16-22(32)26-14-23-27-24(29-35-23)21-13-20(28-34-3)15-31(21)25(33)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,21H,13-16H2,1-3H3,(H,26,32)/t21-/m0/s1
InChIKeyLJUJDUVRFJVDIA-NRFANRHFSA-N
MW476.54 g/mol
LogP2.50
Rot. Bonds8

About 2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide

2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide (PubChem CID 58714590) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
PubChem CID58714590
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCON=C1C[C@@H](c2noc(CNC(=O)CN(C)C)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H28N6O4/c1-30(2)16-22(32)26-14-23-27-24(29-35-23)21-13-20(28-34-3)15-31(21)25(33)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,21H,13-16H2,1-3H3,(H,26,32)/t21-/m0/s1
InChIKeyLJUJDUVRFJVDIA-NRFANRHFSA-N
XLogP2.50
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide
CID 58714548
[(2S,4Z)-4-methoxyimino-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58714570
[(2S,4E)-2-(5-ethenyl-1,2,4-oxadiazol-3-yl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10293622
[(2S,4E)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10110957
[(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10139320
[(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-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 139969973
tert-butyl N-[(1S,2R)-1-[3-[(2S,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 10167419
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983
[(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
2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide (CID 58714590) is 2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide is CON=C1C[C@@H](c2noc(CNC(=O)CN(C)C)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The InChIKey is LJUJDUVRFJVDIA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-30(2)16-22(32)26-14-23-27-24(29-35-23)21-13-20(28-34-3)15-31(21)25(33)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,21H,13-16H2,1-3H3,(H,26,32)/t21-/m0/s1.
What are the key properties of 2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide?
2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide has a molecular weight of 476.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide is sourced from PubChem (CID 58714590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).