(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one

C25H30N4O4S — CID 32901835

IUPAC(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)ccc1OCC(C)C
InChIInChI=1S/C25H30N4O4S/c1-18(2)17-32-20-8-6-19(15-21(20)31-3)7-9-24(30)29-12-10-28(11-13-29)16-23-26-25(27-33-23)22-5-4-14-34-22/h4-9,14-15,18H,10-13,16-17H2,1-3H3/b9-7+
InChIKeyZWDVXFUUMUTOIB-VQHVLOKHSA-N
MW482.61 g/mol
LogP4.20
Rot. Bonds9

About (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 32901835) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID32901835
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)ccc1OCC(C)C
InChIInChI=1S/C25H30N4O4S/c1-18(2)17-32-20-8-6-19(15-21(20)31-3)7-9-24(30)29-12-10-28(11-13-29)16-23-26-25(27-33-23)22-5-4-14-34-22/h4-9,14-15,18H,10-13,16-17H2,1-3H3/b9-7+
InChIKeyZWDVXFUUMUTOIB-VQHVLOKHSA-N
XLogP4.20
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30125627
(E)-N-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 55528226
2-(4-methoxyphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 55518538
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 24609979
3-(3-methylphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 51323700
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9152183
1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 24590879
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 26590610
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56579242
2-(2-bromo-4-fluorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 55691267
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 76858661

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 32901835) is (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)ccc1OCC(C)C.
What is the InChIKey of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZWDVXFUUMUTOIB-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-18(2)17-32-20-8-6-19(15-21(20)31-3)7-9-24(30)29-12-10-28(11-13-29)16-23-26-25(27-33-23)22-5-4-14-34-22/h4-9,14-15,18H,10-13,16-17H2,1-3H3/b9-7+.
What are the key properties of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 482.61 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 32901835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).