methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate

C21H21N5O4 — CID 91916733

IUPACmethyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC(Cc3nc(-c4cnccn4)no3)CC2)c1
InChIInChI=1S/C21H21N5O4/c1-29-21(28)16-4-2-3-15(12-16)20(27)26-9-5-14(6-10-26)11-18-24-19(25-30-18)17-13-22-7-8-23-17/h2-4,7-8,12-14H,5-6,9-11H2,1H3
InChIKeyLAYYQZIXCXPJOW-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.41
Rot. Bonds5

About methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate

methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate (PubChem CID 91916733) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate
PubChem CID91916733
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Namemethyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC(Cc3nc(-c4cnccn4)no3)CC2)c1
InChIInChI=1S/C21H21N5O4/c1-29-21(28)16-4-2-3-15(12-16)20(27)26-9-5-14(6-10-26)11-18-24-19(25-30-18)17-13-22-7-8-23-17/h2-4,7-8,12-14H,5-6,9-11H2,1H3
InChIKeyLAYYQZIXCXPJOW-UHFFFAOYSA-N
XLogP2.41
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 91927487
2-(2-chlorophenyl)-1-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 175667260
2-(4-methylphenyl)-1-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 91916726
(3,4-difluorophenyl)-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642211
naphthalen-1-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642217
N-(3,5-dimethoxyphenyl)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 90642396
[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 99994105
methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
CID 176515172
N-propan-2-yl-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 90642397
1,3-benzothiazol-6-yl-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99993802
2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 99993910
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 91906458

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate (CID 91916733) is methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCC(Cc3nc(-c4cnccn4)no3)CC2)c1.
What is the InChIKey of methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate?
The InChIKey is LAYYQZIXCXPJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-29-21(28)16-4-2-3-15(12-16)20(27)26-9-5-14(6-10-26)11-18-24-19(25-30-18)17-13-22-7-8-23-17/h2-4,7-8,12-14H,5-6,9-11H2,1H3.
What are the key properties of methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate?
methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate has a molecular weight of 407.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 91916733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).