[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone

C26H26N4O4 — CID 46521299

IUPAC[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(COc5ccccc5)o4)CC3)n2)cc1
InChIInChI=1S/C26H26N4O4/c1-19-7-9-20(10-8-19)25-27-24(34-28-25)17-29-13-15-30(16-14-29)26(31)23-12-11-22(33-23)18-32-21-5-3-2-4-6-21/h2-12H,13-18H2,1H3
InChIKeyKTPANSPPWFRMCC-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.18
Rot. Bonds7

About [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone

[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone (PubChem CID 46521299) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
PubChem CID46521299
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(COc5ccccc5)o4)CC3)n2)cc1
InChIInChI=1S/C26H26N4O4/c1-19-7-9-20(10-8-19)25-27-24(34-28-25)17-29-13-15-30(16-14-29)26(31)23-12-11-22(33-23)18-32-21-5-3-2-4-6-21/h2-12H,13-18H2,1H3
InChIKeyKTPANSPPWFRMCC-UHFFFAOYSA-N
XLogP4.18
TPSA84.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 46572988
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297059
(3-methyl-1,2-oxazol-5-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250144
3-(4-methylphenyl)-5-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 47007090
(4-benzylpiperazin-1-yl)-[2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methanone
CID 46267115
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
CID 16764899
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19297096
(2,5-dimethylfuran-3-yl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 37250280
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 24611521
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325645

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone?
The IUPAC name of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone (CID 46521299) is [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone?
The canonical SMILES for [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone is Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(COc5ccccc5)o4)CC3)n2)cc1.
What is the InChIKey of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone?
The InChIKey is KTPANSPPWFRMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-19-7-9-20(10-8-19)25-27-24(34-28-25)17-29-13-15-30(16-14-29)26(31)23-12-11-22(33-23)18-32-21-5-3-2-4-6-21/h2-12H,13-18H2,1H3.
What are the key properties of [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone?
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone is sourced from PubChem (CID 46521299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).