1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone

C20H22N4O4S3 — CID 53104824

IUPAC1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)CC1
InChIInChI=1S/C20H22N4O4S3/c25-17(12-16-5-2-10-29-16)23-6-8-24(9-7-23)31(26,27)18-11-15(13-30-18)19-21-20(28-22-19)14-3-1-4-14/h2,5,10-11,13-14H,1,3-4,6-9,12H2
InChIKeyFXSFYEYYAYQIEZ-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.20
Rot. Bonds6

About 1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 53104824) has the molecular formula C20H22N4O4S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID53104824
Molecular FormulaC20H22N4O4S3
Molecular Weight478.62 g/mol
Exact Mass478.08
IUPAC Name1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)CC1
InChIInChI=1S/C20H22N4O4S3/c25-17(12-16-5-2-10-29-16)23-6-8-24(9-7-23)31(26,27)18-11-15(13-30-18)19-21-20(28-22-19)14-3-1-4-14/h2,5,10-11,13-14H,1,3-4,6-9,12H2
InChIKeyFXSFYEYYAYQIEZ-UHFFFAOYSA-N
XLogP3.20
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 53042904
(E)-1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 53104828
1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71843413
[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 53042892
1-[3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 655180
1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 1457006
2-thiophen-2-yl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 1453694
1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 87051841
1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 42764789
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonyl-N-methyl-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53043055
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonyl-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 53043034
4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-(2-morpholin-4-yl-2-oxoethyl)thiophene-2-sulfonamide
CID 50829012

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone (CID 53104824) is 1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)CC1.
What is the InChIKey of 1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is FXSFYEYYAYQIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S3/c25-17(12-16-5-2-10-29-16)23-6-8-24(9-7-23)31(26,27)18-11-15(13-30-18)19-21-20(28-22-19)14-3-1-4-14/h2,5,10-11,13-14H,1,3-4,6-9,12H2.
What are the key properties of 1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 478.62 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 53104824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).