(4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone

C21H25N5O2 — CID 53138332

IUPAC(4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone
SMILESCCN1CCN(C(=O)c2cccn2Cc2noc(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C21H25N5O2/c1-3-24-11-13-25(14-12-24)21(27)18-5-4-10-26(18)15-19-22-20(28-23-19)17-8-6-16(2)7-9-17/h4-10H,3,11-15H2,1-2H3
InChIKeyKMWJWBOYQVDPFY-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.67
Rot. Bonds5

About (4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone

(4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone (PubChem CID 53138332) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone
PubChem CID53138332
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone
SMILESCCN1CCN(C(=O)c2cccn2Cc2noc(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C21H25N5O2/c1-3-24-11-13-25(14-12-24)21(27)18-5-4-10-26(18)15-19-22-20(28-23-19)17-8-6-16(2)7-9-17/h4-10H,3,11-15H2,1-2H3
InChIKeyKMWJWBOYQVDPFY-UHFFFAOYSA-N
XLogP2.67
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53138340
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42691953
N-[(2R)-butan-2-yl]-1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrole-2-carboxamide
CID 95094169
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42691954
(4-ethylpiperazin-1-yl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 50828587
(4-ethylphenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879635
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 42879831
(3-fluorophenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879634
5-(4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 43348682
(3R)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-ol
CID 78963885
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 42691830

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone (CID 53138332) is (4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone is CCN1CCN(C(=O)c2cccn2Cc2noc(-c3ccc(C)cc3)n2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone?
The InChIKey is KMWJWBOYQVDPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-24-11-13-25(14-12-24)21(27)18-5-4-10-26(18)15-19-22-20(28-23-19)17-8-6-16(2)7-9-17/h4-10H,3,11-15H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone?
(4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone has a molecular weight of 379.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone is sourced from PubChem (CID 53138332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).