2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide

C21H28N4O3 — CID 166614209

IUPAC2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCc2cc(-c3ccc(C)cc3)on2)N1C
InChIInChI=1S/C21H28N4O3/c1-14-4-6-16(7-5-14)20-10-17(24-28-20)12-23-21(27)11-18-8-9-19(25(18)3)13-22-15(2)26/h4-7,10,18-19H,8-9,11-13H2,1-3H3,(H,22,26)(H,23,27)/t18-,19+/m0/s1
InChIKeySIOFMXYVGNMEBE-RBUKOAKNSA-N
MW384.48 g/mol
LogP2.26
Rot. Bonds7

About 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide

2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide (PubChem CID 166614209) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide
PubChem CID166614209
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NCc2cc(-c3ccc(C)cc3)on2)N1C
InChIInChI=1S/C21H28N4O3/c1-14-4-6-16(7-5-14)20-10-17(24-28-20)12-23-21(27)11-18-8-9-19(25(18)3)13-22-15(2)26/h4-7,10,18-19H,8-9,11-13H2,1-3H3,(H,22,26)(H,23,27)/t18-,19+/m0/s1
InChIKeySIOFMXYVGNMEBE-RBUKOAKNSA-N
XLogP2.26
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]cyclohexanecarboxamide
CID 16866590
2-cyclopentyl-N-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]acetamide
CID 16866847
N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-2-naphthalen-1-ylacetamide
CID 16866680
N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-2-thiophen-2-ylacetamide
CID 16866683
3,5-dimethyl-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866600
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide
CID 166615612
N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 16866668
N-[[(2R,5S)-1-methyl-5-[2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
CID 166619967
2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-N-propan-2-ylacetamide
CID 16878418
N-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-4-methylbenzamide
CID 16866853
2-methyl-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866597
2,6-difluoro-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866628

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide?
The IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide (CID 166614209) is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide is CC(=O)NC[C@H]1CC[C@@H](CC(=O)NCc2cc(-c3ccc(C)cc3)on2)N1C.
What is the InChIKey of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide?
The InChIKey is SIOFMXYVGNMEBE-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14-4-6-16(7-5-14)20-10-17(24-28-20)12-23-21(27)11-18-8-9-19(25(18)3)13-22-15(2)26/h4-7,10,18-19H,8-9,11-13H2,1-3H3,(H,22,26)(H,23,27)/t18-,19+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide?
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide has a molecular weight of 384.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]acetamide is sourced from PubChem (CID 166614209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).