(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

C24H31N3O4 — CID 68763893

IUPAC(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
SMILESCCc1cc(-c2noc(-c3cnc(C)c(CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CO
InChIInChI=1S/C24H31N3O4/c1-6-17-9-19(8-15(4)22(17)30-13-21(29)12-28)23-26-24(31-27-23)20-10-18(7-14(2)3)16(5)25-11-20/h8-11,14,21,28-29H,6-7,12-13H2,1-5H3/t21-/m0/s1
InChIKeyASIPKTCIIOBZAY-NRFANRHFSA-N
MW425.53 g/mol
LogP3.91
Rot. Bonds9

About (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

(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 (PubChem CID 68763893) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68763893
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(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
SMILESCCc1cc(-c2noc(-c3cnc(C)c(CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CO
InChIInChI=1S/C24H31N3O4/c1-6-17-9-19(8-15(4)22(17)30-13-21(29)12-28)23-26-24(31-27-23)20-10-18(7-14(2)3)16(5)25-11-20/h8-11,14,21,28-29H,6-7,12-13H2,1-5H3/t21-/m0/s1
InChIKeyASIPKTCIIOBZAY-NRFANRHFSA-N
XLogP3.91
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
(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
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
(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
(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
3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
CID 69043460
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
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
(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
(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
N-[(2S)-3-[4-[5-(5-cyclopentyloxy-6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 127046551

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(-c2noc(-c3cnc(C)c(CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CO.
What is the InChIKey of (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?
The InChIKey is ASIPKTCIIOBZAY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-6-17-9-19(8-15(4)22(17)30-13-21(29)12-28)23-26-24(31-27-23)20-10-18(7-14(2)3)16(5)25-11-20/h8-11,14,21,28-29H,6-7,12-13H2,1-5H3/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.53 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68763893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).