(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

C21H22N4O4S3 — CID 53104828

IUPAC(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
SMILESO=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)CC1
InChIInChI=1S/C21H22N4O4S3/c26-18(7-6-17-5-2-12-30-17)24-8-10-25(11-9-24)32(27,28)19-13-16(14-31-19)20-22-21(29-23-20)15-3-1-4-15/h2,5-7,12-15H,1,3-4,8-11H2/b7-6+
InChIKeyOKTMSBMNSHDLLE-VOTSOKGWSA-N
MW490.63 g/mol
LogP3.67
Rot. Bonds6

About (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

(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 (PubChem CID 53104828) has the molecular formula C21H22N4O4S3 and a molecular weight of 490.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53104828
Molecular FormulaC21H22N4O4S3
Molecular Weight490.63 g/mol
Exact Mass490.08
IUPAC Name(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
SMILESO=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)CC1
InChIInChI=1S/C21H22N4O4S3/c26-18(7-6-17-5-2-12-30-17)24-8-10-25(11-9-24)32(27,28)19-13-16(14-31-19)20-22-21(29-23-20)15-3-1-4-15/h2,5-7,12-15H,1,3-4,8-11H2/b7-6+
InChIKeyOKTMSBMNSHDLLE-VOTSOKGWSA-N
XLogP3.67
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 53104824
[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 53042892
1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 53042904
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonyl-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 53043034
8-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 53104815
N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 50835824
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-(2-methoxyphenyl)piperidine-4-carboxamide
CID 53043061
N-cyclooctyl-1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53114356
(3S)-1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 92896199
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 50829007

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)CC1.
What is the InChIKey of (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?
The InChIKey is OKTMSBMNSHDLLE-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H22N4O4S3/c26-18(7-6-17-5-2-12-30-17)24-8-10-25(11-9-24)32(27,28)19-13-16(14-31-19)20-22-21(29-23-20)15-3-1-4-15/h2,5-7,12-15H,1,3-4,8-11H2/b7-6+.
What are the key properties of (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?
(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 has a molecular weight of 490.63 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53104828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).