[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone

C16H26N4O4 — CID 129401133

IUPAC[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone
SMILESCOCc1noc(CN2CCN(C(=O)[C@@H]3CCCO[C@@H]3C)CC2)n1
InChIInChI=1S/C16H26N4O4/c1-12-13(4-3-9-23-12)16(21)20-7-5-19(6-8-20)10-15-17-14(11-22-2)18-24-15/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyVBKWIJUNGCMJKF-CHWSQXEVSA-N
MW338.41 g/mol
LogP0.68
Rot. Bonds5

About [4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone

[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone (PubChem CID 129401133) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is [4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone.

Molecular Properties

Compound Name[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone
PubChem CID129401133
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone
SMILESCOCc1noc(CN2CCN(C(=O)[C@@H]3CCCO[C@@H]3C)CC2)n1
InChIInChI=1S/C16H26N4O4/c1-12-13(4-3-9-23-12)16(21)20-7-5-19(6-8-20)10-15-17-14(11-22-2)18-24-15/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyVBKWIJUNGCMJKF-CHWSQXEVSA-N
XLogP0.68
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42941292
(2-methyloxan-3-yl)-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]methanone
CID 129000667
(1,3-dimethylpyrrol-2-yl)-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 136534566
2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 136534115
[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1,2-thiazol-3-yl)methanone
CID 136536784
3-(methoxymethyl)-5-[[4-[(5-methyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 91661796
5-[(4-cyclooct-2-en-1-ylpiperazin-1-yl)methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 128512606
3-(methoxymethyl)-5-[[4-(piperidin-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120849673
4-acetyl-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxamide
CID 122560318
2-[(2S)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]morpholin-2-yl]ethanamine
CID 125436186
N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 122558635
1-[4-[[3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24664300

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone?
The IUPAC name of [4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone (CID 129401133) is [4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone.
What is the SMILES notation for [4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone?
The canonical SMILES for [4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone is COCc1noc(CN2CCN(C(=O)[C@@H]3CCCO[C@@H]3C)CC2)n1.
What is the InChIKey of [4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone?
The InChIKey is VBKWIJUNGCMJKF-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-12-13(4-3-9-23-12)16(21)20-7-5-19(6-8-20)10-15-17-14(11-22-2)18-24-15/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone?
[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone has a molecular weight of 338.41 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone is sourced from PubChem (CID 129401133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).