(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol

C26H33N3O5 — CID 93181627

IUPAC(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1)Cc1ccccc1
InChIInChI=1S/C26H33N3O5/c1-5-6-12-21(30)18-29(17-19-10-8-7-9-11-19)14-13-24-27-26(28-34-24)20-15-22(31-2)25(33-4)23(16-20)32-3/h5,7-11,15-16,21,30H,1,6,12-14,17-18H2,2-4H3/t21-/m0/s1
InChIKeyPCLATKAGWKNKOD-NRFANRHFSA-N
MW467.57 g/mol
LogP4.13
Rot. Bonds14

About (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol

(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol (PubChem CID 93181627) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol
PubChem CID93181627
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1)Cc1ccccc1
InChIInChI=1S/C26H33N3O5/c1-5-6-12-21(30)18-29(17-19-10-8-7-9-11-19)14-13-24-27-26(28-34-24)20-15-22(31-2)25(33-4)23(16-20)32-3/h5,7-11,15-16,21,30H,1,6,12-14,17-18H2,2-4H3/t21-/m0/s1
InChIKeyPCLATKAGWKNKOD-NRFANRHFSA-N
XLogP4.13
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93181632
(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol
CID 93181629
1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol
CID 46015533
N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 120842477
1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 46007693
(2R)-1-[benzyl-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol
CID 93181416
3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide
CID 171136450
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol
CID 93160609
N-benzyl-N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 42797806
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 93164977
N-benzyl-N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanecarboxamide
CID 46129136

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol (CID 93181627) is (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(CCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1)Cc1ccccc1.
What is the InChIKey of (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol?
The InChIKey is PCLATKAGWKNKOD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-5-6-12-21(30)18-29(17-19-10-8-7-9-11-19)14-13-24-27-26(28-34-24)20-15-22(31-2)25(33-4)23(16-20)32-3/h5,7-11,15-16,21,30H,1,6,12-14,17-18H2,2-4H3/t21-/m0/s1.
What are the key properties of (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol?
(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol has a molecular weight of 467.57 g/mol, XLogP of 4.13, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93181627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).