(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

C25H33N5O3 — CID 58124781

IUPAC(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
SMILESCCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CN)c(CC)c3)no2)cnc1N1CCCC1
InChIInChI=1S/C25H33N5O3/c1-4-17-11-19(10-16(3)22(17)32-15-21(31)13-26)23-28-25(33-29-23)20-12-18(5-2)24(27-14-20)30-8-6-7-9-30/h10-12,14,21,31H,4-9,13,15,26H2,1-3H3/t21-/m0/s1
InChIKeyQIAQJHOQRZFDQV-NRFANRHFSA-N
MW451.57 g/mol
LogP3.53
Rot. Bonds9

About (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

(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 (PubChem CID 58124781) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58124781
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name(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
SMILESCCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CN)c(CC)c3)no2)cnc1N1CCCC1
InChIInChI=1S/C25H33N5O3/c1-4-17-11-19(10-16(3)22(17)32-15-21(31)13-26)23-28-25(33-29-23)20-12-18(5-2)24(27-14-20)30-8-6-7-9-30/h10-12,14,21,31H,4-9,13,15,26H2,1-3H3/t21-/m0/s1
InChIKeyQIAQJHOQRZFDQV-NRFANRHFSA-N
XLogP3.53
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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
(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
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
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
(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-ethyl-6-methyl-4-[5-(5-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 58124772
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
N-[(2S)-3-[4-[5-(6-cyclopentyloxy-5-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 127046549
acetic acid;(2S)-1-amino-3-[4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propan-2-ol
CID 68501510
(4S)-5-[2-ethyl-4-[5-(4-formyl-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2,4-dihydroxypentanamide
CID 140560913
2-[4-[5-(5,6-diethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]ethanol
CID 59392484

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CN)c(CC)c3)no2)cnc1N1CCCC1.
What is the InChIKey of (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?
The InChIKey is QIAQJHOQRZFDQV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-4-17-11-19(10-16(3)22(17)32-15-21(31)13-26)23-28-25(33-29-23)20-12-18(5-2)24(27-14-20)30-8-6-7-9-30/h10-12,14,21,31H,4-9,13,15,26H2,1-3H3/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.57 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58124781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).