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

C21H24N4O2S — CID 18121593

IUPAC1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccsc2)no1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H24N4O2S/c26-20(7-6-19-22-21(23-27-19)18-9-15-28-16-18)25-13-11-24(12-14-25)10-8-17-4-2-1-3-5-17/h1-5,9,15-16H,6-8,10-14H2
InChIKeyBAUXFHBJZIAZOM-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.12
Rot. Bonds7

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

1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 18121593) 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-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID18121593
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccsc2)no1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H24N4O2S/c26-20(7-6-19-22-21(23-27-19)18-9-15-28-16-18)25-13-11-24(12-14-25)10-8-17-4-2-1-3-5-17/h1-5,9,15-16H,6-8,10-14H2
InChIKeyBAUXFHBJZIAZOM-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-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18121597
1-thiomorpholin-4-yl-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 56813515
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967681
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328
1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 32533122
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55970802
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967203
1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354860
1-(4-benzyl-1,4-diazepan-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43044241
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9088254
(2S)-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholine-2-carboxylic acid
CID 129467091
(3S)-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-3-carboxylic acid
CID 119136450

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 18121593) is 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-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-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is O=C(CCc1nc(-c2ccsc2)no1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is BAUXFHBJZIAZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-20(7-6-19-22-21(23-27-19)18-9-15-28-16-18)25-13-11-24(12-14-25)10-8-17-4-2-1-3-5-17/h1-5,9,15-16H,6-8,10-14H2.
What are the key properties of 1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-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-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 18121593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).