buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride

C21H26ClN3O — CID 159019731

IUPACbuta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride
SMILESC=C=C.C=C=C=C.Cl.c1ccc(-c2nnc(CN3CCCCC3)o2)cc1
InChIInChI=1S/C14H17N3O.C4H4.C3H4.ClH/c1-3-7-12(8-4-1)14-16-15-13(18-14)11-17-9-5-2-6-10-17;1-3-4-2;1-3-2;/h1,3-4,7-8H,2,5-6,9-11H2;1-2H2;1-2H2;1H
InChIKeyAVKRIZZRPQAOJJ-UHFFFAOYSA-N
MW371.91 g/mol
LogP5.21
Rot. Bonds3

About buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride

buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride (PubChem CID 159019731) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride.

Molecular Properties

Compound Namebuta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride
PubChem CID159019731
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Namebuta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride
SMILESC=C=C.C=C=C=C.Cl.c1ccc(-c2nnc(CN3CCCCC3)o2)cc1
InChIInChI=1S/C14H17N3O.C4H4.C3H4.ClH/c1-3-7-12(8-4-1)14-16-15-13(18-14)11-17-9-5-2-6-10-17;1-3-4-2;1-3-2;/h1,3-4,7-8H,2,5-6,9-11H2;1-2H2;1-2H2;1H
InChIKeyAVKRIZZRPQAOJJ-UHFFFAOYSA-N
XLogP5.21
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride
CID 126460668
2-phenyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3,4-oxadiazole
CID 157019802
2-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 46643022
2-[(4-benzylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463593
2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 134714056
N-phenyl-2-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 31691706
2-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8688023
4-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-ol
CID 103898404
N-(2-chlorophenyl)-2-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 9434359
[(2R)-oxolan-2-yl]-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 29235172
2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9126871
2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 4824709

Frequently Asked Questions

What is the IUPAC name of buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride?
The IUPAC name of buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride (CID 159019731) is buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride.
What is the SMILES notation for buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride?
The canonical SMILES for buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride is C=C=C.C=C=C=C.Cl.c1ccc(-c2nnc(CN3CCCCC3)o2)cc1.
What is the InChIKey of buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride?
The InChIKey is AVKRIZZRPQAOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O.C4H4.C3H4.ClH/c1-3-7-12(8-4-1)14-16-15-13(18-14)11-17-9-5-2-6-10-17;1-3-4-2;1-3-2;/h1,3-4,7-8H,2,5-6,9-11H2;1-2H2;1-2H2;1H.
What are the key properties of buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride?
buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride has a molecular weight of 371.91 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride is sourced from PubChem (CID 159019731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).