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

C27H36N4O5 — CID 25031140

IUPACN-[(2S)-3-[2-ethyl-6-methyl-4-[5-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCc1cc(-c2noc(-c3cc(C)nc(C(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIInChI=1S/C27H36N4O5/c1-6-18(7-2)23-12-21(10-17(5)29-23)27-30-26(31-36-27)20-9-16(4)25(19(8-3)11-20)35-15-22(33)13-28-24(34)14-32/h9-12,18,22,32-33H,6-8,13-15H2,1-5H3,(H,28,34)/t22-/m0/s1
InChIKeyCHIUPZSZKBJIHD-QFIPXVFZSA-N
MW496.61 g/mol
LogP3.73
Rot. Bonds12

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

N-[(2S)-3-[2-ethyl-6-methyl-4-[5-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 25031140) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-ethyl-6-methyl-4-[5-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
PubChem CID25031140
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC NameN-[(2S)-3-[2-ethyl-6-methyl-4-[5-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
SMILESCCc1cc(-c2noc(-c3cc(C)nc(C(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIInChI=1S/C27H36N4O5/c1-6-18(7-2)23-12-21(10-17(5)29-23)27-30-26(31-36-27)20-9-16(4)25(19(8-3)11-20)35-15-22(33)13-28-24(34)14-32/h9-12,18,22,32-33H,6-8,13-15H2,1-5H3,(H,28,34)/t22-/m0/s1
InChIKeyCHIUPZSZKBJIHD-QFIPXVFZSA-N
XLogP3.73
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.73
H-Bond Donors ≤ 53
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-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The IUPAC name of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 25031140) is N-[(2S)-3-[2-ethyl-6-methyl-4-[5-(2-methyl-6-pentan-3-yl-4-pyridinyl)-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-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(2S)-3-[2-ethyl-6-methyl-4-[5-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(-c2noc(-c3cc(C)nc(C(CC)CC)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-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
The InChIKey is CHIUPZSZKBJIHD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-6-18(7-2)23-12-21(10-17(5)29-23)27-30-26(31-36-27)20-9-16(4)25(19(8-3)11-20)35-15-22(33)13-28-24(34)14-32/h9-12,18,22,32-33H,6-8,13-15H2,1-5H3,(H,28,34)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-[2-ethyl-6-methyl-4-[5-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 496.61 g/mol, XLogP of 3.73, 12 rotatable bonds, 3 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-(2-methyl-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 25031140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).