1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

C17H20N4O3 — CID 91942902

IUPAC1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)N1CCN(Cc2noc(C3CC3)n2)CC1
InChIInChI=1S/C17H20N4O3/c22-16(6-5-14-2-1-11-23-14)21-9-7-20(8-10-21)12-15-18-17(24-19-15)13-3-4-13/h1-2,5-6,11,13H,3-4,7-10,12H2
InChIKeyRFQAENSYAATFRZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.90
Rot. Bonds5

About 1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 91942902) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID91942902
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)N1CCN(Cc2noc(C3CC3)n2)CC1
InChIInChI=1S/C17H20N4O3/c22-16(6-5-14-2-1-11-23-14)21-9-7-20(8-10-21)12-15-18-17(24-19-15)13-3-4-13/h1-2,5-6,11,13H,3-4,7-10,12H2
InChIKeyRFQAENSYAATFRZ-UHFFFAOYSA-N
XLogP1.90
TPSA75.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 43521483
(E)-3-(furan-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 51308010
(E)-3-(furan-2-yl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 90571306
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 171136536
(E)-3-(furan-2-yl)-1-[(3R)-3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 124891869
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643
3-(furan-2-yl)-1-[4-(2-methoxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 171136537
(E)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 35348217
2-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606646
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 126774495

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 91942902) is 1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is O=C(C=Cc1ccco1)N1CCN(Cc2noc(C3CC3)n2)CC1.
What is the InChIKey of 1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is RFQAENSYAATFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-16(6-5-14-2-1-11-23-14)21-9-7-20(8-10-21)12-15-18-17(24-19-15)13-3-4-13/h1-2,5-6,11,13H,3-4,7-10,12H2.
What are the key properties of 1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 328.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 91942902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).