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

C23H32N4O4 — CID 26773043

IUPAC[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)N4CCC[C@H](C)C4)CC3)n2)cc1OC
InChIInChI=1S/C23H32N4O4/c1-16-5-4-10-27(14-16)23(28)17-8-11-26(12-9-17)15-21-24-22(25-31-21)18-6-7-19(29-2)20(13-18)30-3/h6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyQNFIPZSBEHIBSW-INIZCTEOSA-N
MW428.53 g/mol
LogP3.22
Rot. Bonds6

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

[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 26773043) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID26773043
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)N4CCC[C@H](C)C4)CC3)n2)cc1OC
InChIInChI=1S/C23H32N4O4/c1-16-5-4-10-27(14-16)23(28)17-8-11-26(12-9-17)15-21-24-22(25-31-21)18-6-7-19(29-2)20(13-18)30-3/h6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyQNFIPZSBEHIBSW-INIZCTEOSA-N
XLogP3.22
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43927604
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]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 38150337
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
[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
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43927928
N-(3,4-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922837
[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
(3-methylpiperidin-1-yl)-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 43928880
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20922770

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 26773043) is [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is COc1ccc(-c2noc(CN3CCC(C(=O)N4CCC[C@H](C)C4)CC3)n2)cc1OC.
What is the InChIKey of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is QNFIPZSBEHIBSW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-16-5-4-10-27(14-16)23(28)17-8-11-26(12-9-17)15-21-24-22(25-31-21)18-6-7-19(29-2)20(13-18)30-3/h6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 428.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 26773043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).