1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C21H24N4O2S — CID 18121597

IUPAC1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccs2)no1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H24N4O2S/c26-20(9-8-19-22-21(23-27-19)18-7-4-16-28-18)25-14-12-24(13-15-25)11-10-17-5-2-1-3-6-17/h1-7,16H,8-15H2
InChIKeyZCXOTGAPMLBERM-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.12
Rot. Bonds7

About 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 18121597) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID18121597
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccs2)no1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H24N4O2S/c26-20(9-8-19-22-21(23-27-19)18-7-4-16-28-18)25-14-12-24(13-15-25)11-10-17-5-2-1-3-6-17/h1-7,16H,8-15H2
InChIKeyZCXOTGAPMLBERM-UHFFFAOYSA-N
XLogP3.12
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18121593
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 30898730
3-(2-hydroxyphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126215
3-(3-methylphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 51323700
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18143113
4-methyl-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]pentan-1-one
CID 55446960
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967237
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9089198
N,N-diethyl-2-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 55603131
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
5-[3-(4-benzylpiperazin-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55409511
N-[3-oxo-3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propyl]thiophene-2-carboxamide
CID 55447156

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 18121597) is 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is O=C(CCc1nc(-c2cccs2)no1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is ZCXOTGAPMLBERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-20(9-8-19-22-21(23-27-19)18-7-4-16-28-18)25-14-12-24(13-15-25)11-10-17-5-2-1-3-6-17/h1-7,16H,8-15H2.
What are the key properties of 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 396.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 18121597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).