N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

C24H30N4O5 — CID 127046640

IUPACN-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCc1cc(-c2noc(-c3cccc(CNC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIInChI=1S/C24H30N4O5/c1-4-17-10-19(8-15(2)22(17)32-14-20(30)12-26-21(31)13-29)23-27-24(33-28-23)18-7-5-6-16(9-18)11-25-3/h5-10,20,25,29-30H,4,11-14H2,1-3H3,(H,26,31)/t20-/m0/s1
InChIKeyDVWJBNXCIMAPJA-FQEVSTJZSA-N
MW454.53 g/mol
LogP1.84
Rot. Bonds11

About N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 127046640) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
PubChem CID127046640
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC NameN-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCc1cc(-c2noc(-c3cccc(CNC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIInChI=1S/C24H30N4O5/c1-4-17-10-19(8-15(2)22(17)32-14-20(30)12-26-21(31)13-29)23-27-24(33-28-23)18-7-5-6-16(9-18)11-25-3/h5-10,20,25,29-30H,4,11-14H2,1-3H3,(H,26,31)/t20-/m0/s1
InChIKeyDVWJBNXCIMAPJA-FQEVSTJZSA-N
XLogP1.84
TPSA129.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The IUPAC name of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 127046640) is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(-c2noc(-c3cccc(CNC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO.
What is the InChIKey of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The InChIKey is DVWJBNXCIMAPJA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-4-17-10-19(8-15(2)22(17)32-14-20(30)12-26-21(31)13-29)23-27-24(33-28-23)18-7-5-6-16(9-18)11-25-3/h5-10,20,25,29-30H,4,11-14H2,1-3H3,(H,26,31)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 454.53 g/mol, XLogP of 1.84, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-(methylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 127046640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).