(4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone

C23H33N3O3S — CID 25119194

IUPAC(4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCC3(CC2)CC3C(=O)N2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C23H33N3O3S/c1-30(28,29)20-7-5-19(6-8-20)24-11-9-23(10-12-24)17-21(23)22(27)26-15-13-25(14-16-26)18-3-2-4-18/h5-8,18,21H,2-4,9-17H2,1H3
InChIKeyVBRPLYDMTGYXFD-UHFFFAOYSA-N
MW431.60 g/mol
LogP2.39
Rot. Bonds4

About (4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone

(4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone (PubChem CID 25119194) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is (4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone
PubChem CID25119194
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name(4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCC3(CC2)CC3C(=O)N2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C23H33N3O3S/c1-30(28,29)20-7-5-19(6-8-20)24-11-9-23(10-12-24)17-21(23)22(27)26-15-13-25(14-16-26)18-3-2-4-18/h5-8,18,21H,2-4,9-17H2,1H3
InChIKeyVBRPLYDMTGYXFD-UHFFFAOYSA-N
XLogP2.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The IUPAC name of (4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone (CID 25119194) is (4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone.
What is the SMILES notation for (4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The canonical SMILES for (4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone is CS(=O)(=O)c1ccc(N2CCC3(CC2)CC3C(=O)N2CCN(C3CCC3)CC2)cc1.
What is the InChIKey of (4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The InChIKey is VBRPLYDMTGYXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-30(28,29)20-7-5-19(6-8-20)24-11-9-23(10-12-24)17-21(23)22(27)26-15-13-25(14-16-26)18-3-2-4-18/h5-8,18,21H,2-4,9-17H2,1H3.
What are the key properties of (4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone?
(4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone has a molecular weight of 431.60 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone is sourced from PubChem (CID 25119194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).