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

C23H26N4O3S — CID 55678412

IUPAC(4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2nc(-c3cccs3)no2)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C23H26N4O3S/c28-22(23(8-14-29-15-9-23)18-5-2-1-3-6-18)27-12-10-26(11-13-27)17-20-24-21(25-30-20)19-7-4-16-31-19/h1-7,16H,8-15,17H2
InChIKeyKJOHKIRXBCABMU-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.19
Rot. Bonds5

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

(4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 55678412) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID55678412
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2nc(-c3cccs3)no2)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C23H26N4O3S/c28-22(23(8-14-29-15-9-23)18-5-2-1-3-6-18)27-12-10-26(11-13-27)17-20-24-21(25-30-20)19-7-4-16-31-19/h1-7,16H,8-15,17H2
InChIKeyKJOHKIRXBCABMU-UHFFFAOYSA-N
XLogP3.19
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-aminocyclopentyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839827
2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 46533225
(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
3-(2-hydroxyphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126215
(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
1H-indazol-3-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 24610035
(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-methylfuran-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30126332
(2,3-dimethylphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900756
N-[2-oxo-1-phenyl-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 51113226
(5-methyl-1-phenylpyrazol-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55790775
[4-(methoxymethyl)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 26109899

Frequently Asked Questions

What is the IUPAC name of (4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone (CID 55678412) is (4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is O=C(N1CCN(Cc2nc(-c3cccs3)no2)CC1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of (4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is KJOHKIRXBCABMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-22(23(8-14-29-15-9-23)18-5-2-1-3-6-18)27-12-10-26(11-13-27)17-20-24-21(25-30-20)19-7-4-16-31-19/h1-7,16H,8-15,17H2.
What are the key properties of (4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone?
(4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 438.55 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyloxan-4-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55678412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).