3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide

C27H28N4O3 — CID 55982850

IUPAC3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCCOc1ccc(-c2noc(CCC(=O)N(Cc3cccnc3)Cc3ccccc3C)n2)cc1
InChIInChI=1S/C27H28N4O3/c1-3-33-24-12-10-22(11-13-24)27-29-25(34-30-27)14-15-26(32)31(18-21-8-6-16-28-17-21)19-23-9-5-4-7-20(23)2/h4-13,16-17H,3,14-15,18-19H2,1-2H3
InChIKeyNZTLSYJBEPJXEU-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.00
Rot. Bonds10

About 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 55982850) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID55982850
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCCOc1ccc(-c2noc(CCC(=O)N(Cc3cccnc3)Cc3ccccc3C)n2)cc1
InChIInChI=1S/C27H28N4O3/c1-3-33-24-12-10-22(11-13-24)27-29-25(34-30-27)14-15-26(32)31(18-21-8-6-16-28-17-21)19-23-9-5-4-7-20(23)2/h4-13,16-17H,3,14-15,18-19H2,1-2H3
InChIKeyNZTLSYJBEPJXEU-UHFFFAOYSA-N
XLogP5.00
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)propanamide
CID 78835277
N-benzyl-N-ethyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 53047532
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide
CID 46463313
N-methyl-N-[(2-methylphenyl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30533862
N-[(2-methylphenyl)methyl]-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 52725225
N-(2-cyanoethyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 60609744
2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 60585503
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 86822664
N,N-dibenzyl-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100759699
N-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 15989742
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methyl-4-pyridin-3-yloxyphenyl)propanamide
CID 60581294
methyl 3-[benzyl-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]propanoate
CID 55513095

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide (CID 55982850) is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide is CCOc1ccc(-c2noc(CCC(=O)N(Cc3cccnc3)Cc3ccccc3C)n2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is NZTLSYJBEPJXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-3-33-24-12-10-22(11-13-24)27-29-25(34-30-27)14-15-26(32)31(18-21-8-6-16-28-17-21)19-23-9-5-4-7-20(23)2/h4-13,16-17H,3,14-15,18-19H2,1-2H3.
What are the key properties of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide?
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 456.55 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 55982850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).