N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

C29H40N4O5 — CID 127046325

IUPACN-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1CN(CC)CC
InChIInChI=1S/C29H40N4O5/c1-6-20-13-22(10-11-23(20)16-33(8-3)9-4)29-31-28(32-38-29)24-12-19(5)27(21(7-2)14-24)37-18-25(35)15-30-26(36)17-34/h10-14,25,34-35H,6-9,15-18H2,1-5H3,(H,30,36)/t25-/m0/s1
InChIKeyHHQUGBXEPAXXNM-VWLOTQADSA-N
MW524.66 g/mol
LogP3.53
Rot. Bonds14

About N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 127046325) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
PubChem CID127046325
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC NameN-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1CN(CC)CC
InChIInChI=1S/C29H40N4O5/c1-6-20-13-22(10-11-23(20)16-33(8-3)9-4)29-31-28(32-38-29)24-12-19(5)27(21(7-2)14-24)37-18-25(35)15-30-26(36)17-34/h10-14,25,34-35H,6-9,15-18H2,1-5H3,(H,30,36)/t25-/m0/s1
InChIKeyHHQUGBXEPAXXNM-VWLOTQADSA-N
XLogP3.53
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Ozanimod
CID 52938427
US9617250, Example 1 Example 204 of D1
CID 25031140
N-[3-[4-[5-[3,5-dimethyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 16657820
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[5-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 24784418
US9617250, Example 101 of D1
CID 25032056
Unii-Z80293urpv
CID 25110515
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 42622931
N-[(2S)-3-[2-ethyl-4-[5-[3-ethyl-4-[[ethyl(methyl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 44218450
N-[3-[2,6-dimethyl-4-[5-(5-propylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 66636757
N-[3-[2,6-dimethyl-4-[5-[5-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 66636847
N-[(2S)-3-[4-[5-[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 66829256
N-[(2S)-3-[4-[5-[5-[(dimethylamino)methyl]-4-ethylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 66829275

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The IUPAC name of N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 127046325) is N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccc1CN(CC)CC.
What is the InChIKey of N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The InChIKey is HHQUGBXEPAXXNM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-6-20-13-22(10-11-23(20)16-33(8-3)9-4)29-31-28(32-38-29)24-12-19(5)27(21(7-2)14-24)37-18-25(35)15-30-26(36)17-34/h10-14,25,34-35H,6-9,15-18H2,1-5H3,(H,30,36)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
N-[(2S)-3-[4-[5-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 524.66 g/mol, XLogP of 3.53, 14 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-[4-(diethylaminomethyl)-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 127046325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).