2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide

C25H25N3O3S — CID 139969973

IUPAC2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCON=C1C[C@@H](CC(=O)NCc2cccs2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H25N3O3S/c1-31-27-21-14-22(15-24(29)26-16-23-8-5-13-32-23)28(17-21)25(30)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-13,22H,14-17H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyKXULZIBJSGRKFL-QFIPXVFZSA-N
MW447.56 g/mol
LogP4.34
Rot. Bonds7

About 2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 139969973) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID139969973
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCON=C1C[C@@H](CC(=O)NCc2cccs2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H25N3O3S/c1-31-27-21-14-22(15-24(29)26-16-23-8-5-13-32-23)28(17-21)25(30)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-13,22H,14-17H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyKXULZIBJSGRKFL-QFIPXVFZSA-N
XLogP4.34
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983
2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 139969952
[(2S,4E)-4-methoxyimino-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10139320
N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
CID 139969950
2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide
CID 139969842
(1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 139969921
[(2S,4Z)-4-methoxyimino-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58714570
[(2S,4E)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 10110957
(2S,4E)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 87752210
(4E)-N-(4-hydroxycyclohexyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10181428
2-[(3S,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 163162329

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 139969973) is 2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide is CON=C1C[C@@H](CC(=O)NCc2cccs2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KXULZIBJSGRKFL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-31-27-21-14-22(15-24(29)26-16-23-8-5-13-32-23)28(17-21)25(30)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-13,22H,14-17H2,1H3,(H,26,29)/t22-/m0/s1.
What are the key properties of 2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 447.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 139969973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).