2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole

C24H30N4O2 — CID 52673758

IUPAC2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCCCCOc1ccc(-c2nnc(CN3CCN(c4cccc(C)c4)CC3)o2)cc1
InChIInChI=1S/C24H30N4O2/c1-3-4-16-29-22-10-8-20(9-11-22)24-26-25-23(30-24)18-27-12-14-28(15-13-27)21-7-5-6-19(2)17-21/h5-11,17H,3-4,12-16,18H2,1-2H3
InChIKeyHQHSHDCIHDZMIB-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.55
Rot. Bonds8

About 2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole

2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 52673758) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID52673758
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCCCCOc1ccc(-c2nnc(CN3CCN(c4cccc(C)c4)CC3)o2)cc1
InChIInChI=1S/C24H30N4O2/c1-3-4-16-29-22-10-8-20(9-11-22)24-26-25-23(30-24)18-27-12-14-28(15-13-27)21-7-5-6-19(2)17-21/h5-11,17H,3-4,12-16,18H2,1-2H3
InChIKeyHQHSHDCIHDZMIB-UHFFFAOYSA-N
XLogP4.55
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 4912772
4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
CID 743142
2-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 4912771
Nesapidil
CID 175512
1-(4-Methoxyphenyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 2147287
2-[[5-(4-Ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155741
2-(1,3-Benzodioxol-5-YL)-5-[(4-phenylpiperazino)methyl]-1,3,4-oxadiazole
CID 15990219
[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[4-[4-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 127031354
[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 127031621
2-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 3159822
N-cyclopropyl-3-[1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]benzamide
CID 16298056
1-{[5-(2H-1,3-Benzodioxol-5-YL)-1,3,4-oxadiazol-2-YL]methyl}-4-(2-fluorophenyl)piperazine
CID 15990144

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole (CID 52673758) is 2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is CCCCOc1ccc(-c2nnc(CN3CCN(c4cccc(C)c4)CC3)o2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is HQHSHDCIHDZMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-3-4-16-29-22-10-8-20(9-11-22)24-26-25-23(30-24)18-27-12-14-28(15-13-27)21-7-5-6-19(2)17-21/h5-11,17H,3-4,12-16,18H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole?
2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 406.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 52673758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).