N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

C23H29N3O5S — CID 24784422

IUPACN-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCCCc1ccc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(C)c3)no2)s1
InChIInChI=1S/C23H29N3O5S/c1-4-5-6-18-7-8-19(32-18)23-25-22(26-31-23)16-9-14(2)21(15(3)10-16)30-13-17(28)11-24-20(29)12-27/h7-10,17,27-28H,4-6,11-13H2,1-3H3,(H,24,29)/t17-/m0/s1
InChIKeyJQGGVDHMJPUDGR-KRWDZBQOSA-N
MW459.57 g/mol
LogP3.27
Rot. Bonds11

About N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 24784422) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
PubChem CID24784422
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCCCc1ccc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(C)c3)no2)s1
InChIInChI=1S/C23H29N3O5S/c1-4-5-6-18-7-8-19(32-18)23-25-22(26-31-23)16-9-14(2)21(15(3)10-16)30-13-17(28)11-24-20(29)12-27/h7-10,17,27-28H,4-6,11-13H2,1-3H3,(H,24,29)/t17-/m0/s1
InChIKeyJQGGVDHMJPUDGR-KRWDZBQOSA-N
XLogP3.27
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R)-3-[2,6-dimethyl-4-[5-[5-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 24784421
N-[3-[2,6-dimethyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 66829271
N-[(2S)-3-[2-ethyl-4-[5-(5-formyl-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 86646444
N-[(2S)-3-[2,6-dimethyl-4-[5-[3-methyl-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 24831542
N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 66932122
N-[3-[4-[5-[2-(diethylamino)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 42607024
N-[3-[2-ethyl-4-[3-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 25031864
2-hydroxy-N-[2-hydroxy-3-[4-[5-(4-methoxy-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]acetamide
CID 68629875
N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 66932184
2-hydroxy-N-[(2S)-2-hydroxy-3-[2-methyl-4-[5-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propyl]acetamide
CID 25031142
N-[3-[2-ethyl-6-methyl-4-[5-[2-(methylamino)-6-propylpyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 42605527
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 N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The IUPAC name of N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 24784422) is N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCCCc1ccc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(C)c3)no2)s1.
What is the InChIKey of N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The InChIKey is JQGGVDHMJPUDGR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-4-5-6-18-7-8-19(32-18)23-25-22(26-31-23)16-9-14(2)21(15(3)10-16)30-13-17(28)11-24-20(29)12-27/h7-10,17,27-28H,4-6,11-13H2,1-3H3,(H,24,29)/t17-/m0/s1.
What are the key properties of N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 459.57 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[4-[5-(5-butylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 24784422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).