methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate

C21H24N4O4 — CID 78897308

IUPACmethyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CN1CCN(C(C)c2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C21H24N4O4/c1-15(20-22-19(23-29-20)16-6-4-3-5-7-16)25-11-9-24(10-12-25)14-17-8-13-28-18(17)21(26)27-2/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeySBLFAIJKEJNKMX-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.99
Rot. Bonds6

About methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate

methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate (PubChem CID 78897308) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate
PubChem CID78897308
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namemethyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CN1CCN(C(C)c2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C21H24N4O4/c1-15(20-22-19(23-29-20)16-6-4-3-5-7-16)25-11-9-24(10-12-25)14-17-8-13-28-18(17)21(26)27-2/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeySBLFAIJKEJNKMX-UHFFFAOYSA-N
XLogP2.99
TPSA84.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
CID 119924431
5-[1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 75831255
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55432670
1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-2-ol
CID 111489338
methyl 4-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzoate
CID 60512684
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907313
5-[(1R)-1-(4-methoxypiperidin-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 94513017
2-(4-methoxyphenyl)sulfanyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethanone
CID 78870624
2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119857124
3-phenyl-5-[1-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55703237
4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 55682874
(2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119857144

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate (CID 78897308) is methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1occc1CN1CCN(C(C)c2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is SBLFAIJKEJNKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15(20-22-19(23-29-20)16-6-4-3-5-7-16)25-11-9-24(10-12-25)14-17-8-13-28-18(17)21(26)27-2/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate?
methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 78897308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).