5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole

C22H28N4O — CID 166807481

IUPAC5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESC=C/C=C\C(=C/C)CN1CCCN(Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C22H28N4O/c1-3-5-10-19(4-2)17-25-13-9-14-26(16-15-25)18-21-23-22(24-27-21)20-11-7-6-8-12-20/h3-8,10-12H,1,9,13-18H2,2H3/b10-5-,19-4+
InChIKeyBZSLXSGAZYBUKN-KFLRBXAUSA-N
MW364.49 g/mol
LogP3.93
Rot. Bonds7

About 5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole

5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 166807481) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID166807481
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESC=C/C=C\C(=C/C)CN1CCCN(Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C22H28N4O/c1-3-5-10-19(4-2)17-25-13-9-14-26(16-15-25)18-21-23-22(24-27-21)20-11-7-6-8-12-20/h3-8,10-12H,1,9,13-18H2,2H3/b10-5-,19-4+
InChIKeyBZSLXSGAZYBUKN-KFLRBXAUSA-N
XLogP3.93
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 9131317
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 80702356
5-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9047136
5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 155566908
2-methoxy-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 86924494
phenyl-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanol
CID 110883986
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
5-[[4-(oxolan-3-ylmethyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 78896828
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256
(3-methyl-1,2-oxazol-5-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250144
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-ol
CID 103897934

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (CID 166807481) is 5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is C=C/C=C\C(=C/C)CN1CCCN(Cc2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of 5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is BZSLXSGAZYBUKN-KFLRBXAUSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-5-10-19(4-2)17-25-13-9-14-26(16-15-25)18-21-23-22(24-27-21)20-11-7-6-8-12-20/h3-8,10-12H,1,9,13-18H2,2H3/b10-5-,19-4+.
What are the key properties of 5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 364.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1,4-diazepan-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 166807481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).