4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol

C24H44N4O4S — CID 142825262

IUPAC4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.CCCCc1cnc(N2CCN(S(=O)C3(C=O)CCOCC3)CC2)cn1
InChIInChI=1S/C18H28N4O3S.C4H10O.C2H6/c1-2-3-4-16-13-20-17(14-19-16)21-7-9-22(10-8-21)26(24)18(15-23)5-11-25-12-6-18;1-4(2,3)5;1-2/h13-15H,2-12H2,1H3;5H,1-3H3;1-2H3
InChIKeyGLJUUQVIATVPFH-UHFFFAOYSA-N
MW484.71 g/mol
LogP3.16
Rot. Bonds7

About 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol

4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol (PubChem CID 142825262) has the molecular formula C24H44N4O4S and a molecular weight of 484.71 g/mol. Its IUPAC name is 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol.

Molecular Properties

Compound Name4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol
PubChem CID142825262
Molecular FormulaC24H44N4O4S
Molecular Weight484.71 g/mol
Exact Mass484.31
IUPAC Name4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol
SMILESCC.CC(C)(C)O.CCCCc1cnc(N2CCN(S(=O)C3(C=O)CCOCC3)CC2)cn1
InChIInChI=1S/C18H28N4O3S.C4H10O.C2H6/c1-2-3-4-16-13-20-17(14-19-16)21-7-9-22(10-8-21)26(24)18(15-23)5-11-25-12-6-18;1-4(2,3)5;1-2/h13-15H,2-12H2,1H3;5H,1-3H3;1-2H3
InChIKeyGLJUUQVIATVPFH-UHFFFAOYSA-N
XLogP3.16
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 21068965
CID 21068965
CID 21068969
CID 21068969
CID 21068983
CID 21068983
CID 21069272
CID 21069272
CID 21931217
CID 21931217
CID 140077252
CID 140077252
CID 142824963
CID 142824963
CID 9932294
CID 9932294
CID 21069025
CID 21069025
CID 21069063
CID 21069063
CID 21069204
CID 21069204
CID 21931324
CID 21931324

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol?
The IUPAC name of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol (CID 142825262) is 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol.
What is the SMILES notation for 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol?
The canonical SMILES for 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol is CC.CC(C)(C)O.CCCCc1cnc(N2CCN(S(=O)C3(C=O)CCOCC3)CC2)cn1.
What is the InChIKey of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol?
The InChIKey is GLJUUQVIATVPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S.C4H10O.C2H6/c1-2-3-4-16-13-20-17(14-19-16)21-7-9-22(10-8-21)26(24)18(15-23)5-11-25-12-6-18;1-4(2,3)5;1-2/h13-15H,2-12H2,1H3;5H,1-3H3;1-2H3.
What are the key properties of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol?
4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol has a molecular weight of 484.71 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfinyloxane-4-carbaldehyde;ethane;2-methylpropan-2-ol is sourced from PubChem (CID 142825262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).