3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one

C27H32N4O4 — CID 55647277

IUPAC3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(CCCc3nc(-c4ccc(C)cc4)no3)CC2)c(OC)c1
InChIInChI=1S/C27H32N4O4/c1-20-6-8-22(9-7-20)27-28-25(35-29-27)5-4-14-30-15-17-31(18-16-30)26(32)13-11-21-10-12-23(33-2)19-24(21)34-3/h6-13,19H,4-5,14-18H2,1-3H3
InChIKeyKPUZWVFUXIDYOJ-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.85
Rot. Bonds9

About 3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one

3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 55647277) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID55647277
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(CCCc3nc(-c4ccc(C)cc4)no3)CC2)c(OC)c1
InChIInChI=1S/C27H32N4O4/c1-20-6-8-22(9-7-20)27-28-25(35-29-27)5-4-14-30-15-17-31(18-16-30)26(32)13-11-21-10-12-23(33-2)19-24(21)34-3/h6-13,19H,4-5,14-18H2,1-3H3
InChIKeyKPUZWVFUXIDYOJ-UHFFFAOYSA-N
XLogP3.85
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 24614341
(6-methoxy-1H-indol-2-yl)-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]methanone
CID 46446148
2-(3,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 38443949
4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide
CID 38443794
(E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 39979102
2-(2,4-dimethoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 25491608
1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55621672
3-methyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652242
2-(methylamino)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 120703681
1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
CID 55647099
(E)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 24614326
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30986503

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one (CID 55647277) is 3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCN(CCCc3nc(-c4ccc(C)cc4)no3)CC2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KPUZWVFUXIDYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-20-6-8-22(9-7-20)27-28-25(35-29-27)5-4-14-30-15-17-31(18-16-30)26(32)13-11-21-10-12-23(33-2)19-24(21)34-3/h6-13,19H,4-5,14-18H2,1-3H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one?
3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 476.58 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55647277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).