2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

C21H20N4O3S — CID 32903114

IUPAC2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC1)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C21H20N4O3S/c26-21(16-12-15-4-1-2-5-17(15)27-14-16)25-9-7-24(8-10-25)13-19-22-20(23-28-19)18-6-3-11-29-18/h1-6,11-12H,7-10,13-14H2
InChIKeyJHEHWOCUEJSQGP-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.92
Rot. Bonds4

About 2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone

2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 32903114) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID32903114
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC1)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C21H20N4O3S/c26-21(16-12-15-4-1-2-5-17(15)27-14-16)25-9-7-24(8-10-25)13-19-22-20(23-28-19)18-6-3-11-29-18/h1-6,11-12H,7-10,13-14H2
InChIKeyJHEHWOCUEJSQGP-UHFFFAOYSA-N
XLogP2.92
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
CID 24610091
[4-(methoxymethyl)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 26109899
2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione
CID 24610075
(2-chloroquinolin-6-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55824716
1H-indazol-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 24610035
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55483698
(2,3-dimethylphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900756
(2-methylfuran-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30126332
(4-butoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900914
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 24610082
3-(2-hydroxyphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126215

Frequently Asked Questions

What is the IUPAC name of 2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of 2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (CID 32903114) is 2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for 2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is O=C(C1=Cc2ccccc2OC1)N1CCN(Cc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of 2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is JHEHWOCUEJSQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-21(16-12-15-4-1-2-5-17(15)27-14-16)25-9-7-24(8-10-25)13-19-22-20(23-28-19)18-6-3-11-29-18/h1-6,11-12H,7-10,13-14H2.
What are the key properties of 2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 408.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromen-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 32903114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).