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

C22H21N5O4 — CID 58714548

IUPACN-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide
SMILESCON=C1C[C@@H](c2noc(CNC=O)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H21N5O4/c1-30-25-18-11-19(21-24-20(31-26-21)12-23-14-28)27(13-18)22(29)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,19H,11-13H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyANQWLUFTEOXPQT-IBGZPJMESA-N
MW419.44 g/mol
LogP2.57
Rot. Bonds7

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

N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide (PubChem CID 58714548) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide
PubChem CID58714548
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide
SMILESCON=C1C[C@@H](c2noc(CNC=O)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H21N5O4/c1-30-25-18-11-19(21-24-20(31-26-21)12-23-14-28)27(13-18)22(29)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,19H,11-13H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyANQWLUFTEOXPQT-IBGZPJMESA-N
XLogP2.57
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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)-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
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983
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
[(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10139320
2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
[(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
[(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-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 72807488

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide?
The IUPAC name of N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide (CID 58714548) is N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide.
What is the SMILES notation for N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide?
The canonical SMILES for N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide is CON=C1C[C@@H](c2noc(CNC=O)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide?
The InChIKey is ANQWLUFTEOXPQT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N5O4/c1-30-25-18-11-19(21-24-20(31-26-21)12-23-14-28)27(13-18)22(29)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,19H,11-13H2,1H3,(H,23,28)/t19-/m0/s1.
What are the key properties of N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide?
N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide has a molecular weight of 419.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide is sourced from PubChem (CID 58714548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).