(2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol

C25H34N4O3 — CID 68765562

IUPAC(2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol
SMILESCCc1cc(-c2noc(-c3cnc(CC)c(CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CN
InChIInChI=1S/C25H34N4O3/c1-6-17-10-19(9-16(5)23(17)31-14-21(30)12-26)24-28-25(32-29-24)20-11-18(8-15(3)4)22(7-2)27-13-20/h9-11,13,15,21,30H,6-8,12,14,26H2,1-5H3/t21-/m0/s1
InChIKeyXERSMXUAUGNQMR-NRFANRHFSA-N
MW438.57 g/mol
LogP4.13
Rot. Bonds10

About (2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol

(2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol (PubChem CID 68765562) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol
PubChem CID68765562
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name(2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol
SMILESCCc1cc(-c2noc(-c3cnc(CC)c(CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CN
InChIInChI=1S/C25H34N4O3/c1-6-17-10-19(9-16(5)23(17)31-14-21(30)12-26)24-28-25(32-29-24)20-11-18(8-15(3)4)22(7-2)27-13-20/h9-11,13,15,21,30H,6-8,12,14,26H2,1-5H3/t21-/m0/s1
InChIKeyXERSMXUAUGNQMR-NRFANRHFSA-N
XLogP4.13
TPSA107.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-amino-3-[2-ethyl-6-methyl-4-[5-[5-methyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol
CID 68766061
3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 68762745
1-amino-3-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol
CID 59234765
(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol
CID 68763893
(2S)-1-amino-3-[2-ethyl-4-[5-(5-ethyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol
CID 58124781
2-[4-[5-(5,6-diethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]ethanol
CID 59392484
(4S)-5-[2-ethyl-6-methyl-4-[5-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2,4-dihydroxypentanamide
CID 140559224
3-[4-[5-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
CID 59272939
(2R)-3-[2-ethyl-4-[5-[2-methoxy-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 68555501
(4S)-5-[2-ethyl-4-[5-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2,4-dihydroxypentanamide
CID 140546391
3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol
CID 68555668
N-[(2R)-3-[2-chloro-6-methyl-4-[5-[5-methyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 68763012

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol?
The IUPAC name of (2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol (CID 68765562) is (2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol is CCc1cc(-c2noc(-c3cnc(CC)c(CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CN.
What is the InChIKey of (2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol?
The InChIKey is XERSMXUAUGNQMR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-6-17-10-19(9-16(5)23(17)31-14-21(30)12-26)24-28-25(32-29-24)20-11-18(8-15(3)4)22(7-2)27-13-20/h9-11,13,15,21,30H,6-8,12,14,26H2,1-5H3/t21-/m0/s1.
What are the key properties of (2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol?
(2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol has a molecular weight of 438.57 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[2-ethyl-4-[5-[6-ethyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propan-2-ol is sourced from PubChem (CID 68765562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).