1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

C19H17Cl3N4O3S — CID 24590879

IUPAC1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C19H17Cl3N4O3S/c20-12-8-14(22)15(9-13(12)21)28-11-18(27)26-5-3-25(4-6-26)10-17-23-19(24-29-17)16-2-1-7-30-16/h1-2,7-9H,3-6,10-11H2
InChIKeyHJPWRDVVDGMELE-UHFFFAOYSA-N
MW487.80 g/mol
LogP4.48
Rot. Bonds6

About 1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 24590879) has the molecular formula C19H17Cl3N4O3S and a molecular weight of 487.80 g/mol. Its IUPAC name is 1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID24590879
Molecular FormulaC19H17Cl3N4O3S
Molecular Weight487.80 g/mol
Exact Mass486.01
IUPAC Name1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C19H17Cl3N4O3S/c20-12-8-14(22)15(9-13(12)21)28-11-18(27)26-5-3-25(4-6-26)10-17-23-19(24-29-17)16-2-1-7-30-16/h1-2,7-9H,3-6,10-11H2
InChIKeyHJPWRDVVDGMELE-UHFFFAOYSA-N
XLogP4.48
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.80
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 24609979
2-(4-tert-butylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 26084009
1-[3-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethoxy]phenyl]pyrrolidin-2-one
CID 24610009
2-(2-chlorophenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 46581611
3-(2-hydroxyphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126215
(2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55824716
[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
3-(3-methylphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 51323700
(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
4-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 56538461
3-(furan-2-yl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126710
1-(2,5-dimethylphenyl)-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butane-1,4-dione
CID 30126615

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (CID 24590879) is 1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(Cc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of 1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is HJPWRDVVDGMELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O3S/c20-12-8-14(22)15(9-13(12)21)28-11-18(27)26-5-3-25(4-6-26)10-17-23-19(24-29-17)16-2-1-7-30-16/h1-2,7-9H,3-6,10-11H2.
What are the key properties of 1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 487.80 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 24590879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).