[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C29H37N5O4 — CID 38150583

IUPAC[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)n2)cc1OC
InChIInChI=1S/C29H37N5O4/c1-20-6-5-7-24(21(20)2)33-14-16-34(17-15-33)29(35)22-10-12-32(13-11-22)19-27-30-28(31-38-27)23-8-9-25(36-3)26(18-23)37-4/h5-9,18,22H,10-17,19H2,1-4H3
InChIKeySOCSSNYUDCAXOD-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.93
Rot. Bonds7

About [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 38150583) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID38150583
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)n2)cc1OC
InChIInChI=1S/C29H37N5O4/c1-20-6-5-7-24(21(20)2)33-14-16-34(17-15-33)29(35)22-10-12-32(13-11-22)19-27-30-28(31-38-27)23-8-9-25(36-3)26(18-23)37-4/h5-9,18,22H,10-17,19H2,1-4H3
InChIKeySOCSSNYUDCAXOD-UHFFFAOYSA-N
XLogP3.93
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541245
[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-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 38150337
ethyl 4-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 40975774
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 26773043
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38150575
[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 43934272
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20922770
N-(3-chloro-2-methylphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922943
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-N-phenylpiperidine-4-carboxamide
CID 38150730
[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43928246

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 38150583) is [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is COc1ccc(-c2noc(CN3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)n2)cc1OC.
What is the InChIKey of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is SOCSSNYUDCAXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-20-6-5-7-24(21(20)2)33-14-16-34(17-15-33)29(35)22-10-12-32(13-11-22)19-27-30-28(31-38-27)23-8-9-25(36-3)26(18-23)37-4/h5-9,18,22H,10-17,19H2,1-4H3.
What are the key properties of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 519.65 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 38150583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).