[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C21H29N5O3 — CID 38148884

IUPAC[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)N4CCN(C)CC4)CC3)n2)cc1
InChIInChI=1S/C21H29N5O3/c1-24-11-13-26(14-12-24)21(27)17-7-9-25(10-8-17)15-19-22-20(23-29-19)16-3-5-18(28-2)6-4-16/h3-6,17H,7-15H2,1-2H3
InChIKeyQVZQHIGDIRLQHY-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.73
Rot. Bonds5

About [1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 38148884) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is [1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID38148884
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)N4CCN(C)CC4)CC3)n2)cc1
InChIInChI=1S/C21H29N5O3/c1-24-11-13-26(14-12-24)21(27)17-7-9-25(10-8-17)15-19-22-20(23-29-19)16-3-5-18(28-2)6-4-16/h3-6,17H,7-15H2,1-2H3
InChIKeyQVZQHIGDIRLQHY-UHFFFAOYSA-N
XLogP1.73
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-ethylpiperazin-1-yl)-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38148901
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43927604
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 957363
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 38150337
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 42542228
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541245
N-cyclopropyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38148646
methyl 1-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 38152533
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 38147632
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38141711
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 38143577
[1-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541317

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 38148884) is [1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(-c2noc(CN3CCC(C(=O)N4CCN(C)CC4)CC3)n2)cc1.
What is the InChIKey of [1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QVZQHIGDIRLQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-24-11-13-26(14-12-24)21(27)17-7-9-25(10-8-17)15-19-22-20(23-29-19)16-3-5-18(28-2)6-4-16/h3-6,17H,7-15H2,1-2H3.
What are the key properties of [1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 399.50 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 38148884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).