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

C29H30N4O3 — CID 55602230

IUPAC[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
SMILESCc1ccc(-c2noc(C(C)N3CCN(C(=O)c4ccccc4COc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C29H30N4O3/c1-21-12-14-23(15-13-21)27-30-28(36-31-27)22(2)32-16-18-33(19-17-32)29(34)26-11-7-6-8-24(26)20-35-25-9-4-3-5-10-25/h3-15,22H,16-20H2,1-2H3
InChIKeyIANGZNKOJGDCNC-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.14
Rot. Bonds7

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

[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone (PubChem CID 55602230) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
PubChem CID55602230
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
SMILESCc1ccc(-c2noc(C(C)N3CCN(C(=O)c4ccccc4COc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C29H30N4O3/c1-21-12-14-23(15-13-21)27-30-28(36-31-27)22(2)32-16-18-33(19-17-32)29(34)26-11-7-6-8-24(26)20-35-25-9-4-3-5-10-25/h3-15,22H,16-20H2,1-2H3
InChIKeyIANGZNKOJGDCNC-UHFFFAOYSA-N
XLogP5.14
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-aminophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946676
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 43073729
[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 43063165
N-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55636741
(3-hydroxynaphthalen-2-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46403274
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 55636664
(3,5-dimethoxy-4-methylphenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 43073653
(2,3-dichlorophenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46482802
(3,4-diethoxyphenyl)-[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 38779909
(2,4-dichlorophenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 43063170
2-amino-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 119855482
1-methyl-4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]quinolin-2-one
CID 55829532

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
The IUPAC name of [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone (CID 55602230) is [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone is Cc1ccc(-c2noc(C(C)N3CCN(C(=O)c4ccccc4COc4ccccc4)CC3)n2)cc1.
What is the InChIKey of [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
The InChIKey is IANGZNKOJGDCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-21-12-14-23(15-13-21)27-30-28(36-31-27)22(2)32-16-18-33(19-17-32)29(34)26-11-7-6-8-24(26)20-35-25-9-4-3-5-10-25/h3-15,22H,16-20H2,1-2H3.
What are the key properties of [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone has a molecular weight of 482.58 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone is sourced from PubChem (CID 55602230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).