(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide

C25H31N3O3 — CID 162664171

IUPAC(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)c2nnc(C)o2)cc1
InChIInChI=1S/C25H31N3O3/c1-5-9-17(2)16-30-22-14-12-21(13-15-22)23(25-28-27-19(4)31-25)26-24(29)18(3)20-10-7-6-8-11-20/h6-8,10-15,17-18,23H,5,9,16H2,1-4H3,(H,26,29)/t17?,18-,23+/m0/s1
InChIKeyWALKXIJLDRMJNF-KICWZURGSA-N
MW421.54 g/mol
LogP5.20
Rot. Bonds10

About (2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide

(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide (PubChem CID 162664171) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
PubChem CID162664171
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)c2nnc(C)o2)cc1
InChIInChI=1S/C25H31N3O3/c1-5-9-17(2)16-30-22-14-12-21(13-15-22)23(25-28-27-19(4)31-25)26-24(29)18(3)20-10-7-6-8-11-20/h6-8,10-15,17-18,23H,5,9,16H2,1-4H3,(H,26,29)/t17?,18-,23+/m0/s1
InChIKeyWALKXIJLDRMJNF-KICWZURGSA-N
XLogP5.20
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-2-hydroxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propyl]-2-phenylpropanamide
CID 140569565
(2S)-2-amino-3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 51355030
(2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 67437012
N-[[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 129058692
N-[2-(2-aminopropylamino)-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 75631226
(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide
CID 67436806
tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
CID 162652578
(2S)-N-[(1R)-2-amino-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-phenylpropanamide
CID 51354470
[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-oxoethyl]carbamic acid
CID 89116603
(2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide
CID 67438225
(2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 67438825
(2R)-2-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl]-2-phenylpropanamide
CID 170640585

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide (CID 162664171) is (2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide is CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)c2nnc(C)o2)cc1.
What is the InChIKey of (2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide?
The InChIKey is WALKXIJLDRMJNF-KICWZURGSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-5-9-17(2)16-30-22-14-12-21(13-15-22)23(25-28-27-19(4)31-25)26-24(29)18(3)20-10-7-6-8-11-20/h6-8,10-15,17-18,23H,5,9,16H2,1-4H3,(H,26,29)/t17?,18-,23+/m0/s1.
What are the key properties of (2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide?
(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide has a molecular weight of 421.54 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide is sourced from PubChem (CID 162664171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).