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

C27H33N5O4 — CID 20922770

IUPAC[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2noc(CN3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)n2)cc1OC
InChIInChI=1S/C27H33N5O4/c1-34-23-11-10-20(17-24(23)35-2)26-28-25(36-29-26)19-30-12-6-7-21(18-30)27(33)32-15-13-31(14-16-32)22-8-4-3-5-9-22/h3-5,8-11,17,21H,6-7,12-16,18-19H2,1-2H3
InChIKeyHYVXHRDXRPDOOI-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.31
Rot. Bonds7

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

[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 20922770) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID20922770
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2noc(CN3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)n2)cc1OC
InChIInChI=1S/C27H33N5O4/c1-34-23-11-10-20(17-24(23)35-2)26-28-25(36-29-26)19-30-12-6-7-21(18-30)27(33)32-15-13-31(14-16-32)22-8-4-3-5-9-22/h3-5,8-11,17,21H,6-7,12-16,18-19H2,1-2H3
InChIKeyHYVXHRDXRPDOOI-UHFFFAOYSA-N
XLogP3.31
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.31
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]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 38150337
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43932843
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541245
[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53030318
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 43930403
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 43931271
(3R)-N-cyclopentyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 26772896
[1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 43934163
(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92901481
[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43929878
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 26773043
N-(2-benzylbutyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931438

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 20922770) is [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is COc1ccc(-c2noc(CN3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)n2)cc1OC.
What is the InChIKey of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is HYVXHRDXRPDOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-34-23-11-10-20(17-24(23)35-2)26-28-25(36-29-26)19-30-12-6-7-21(18-30)27(33)32-15-13-31(14-16-32)22-8-4-3-5-9-22/h3-5,8-11,17,21H,6-7,12-16,18-19H2,1-2H3.
What are the key properties of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 491.59 g/mol, XLogP of 3.31, 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-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 20922770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).