ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one

C20H40N2O2S — CID 171800314

IUPACethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one
SMILESCC.CC(C)C(=O)CCN1CCC(OC2CCN(C(C)S)CC2)CC1
InChIInChI=1S/C18H34N2O2S.C2H6/c1-14(2)18(21)8-11-19-9-4-16(5-10-19)22-17-6-12-20(13-7-17)15(3)23;1-2/h14-17,23H,4-13H2,1-3H3;1-2H3
InChIKeyPKQZTSUPAPHCEH-UHFFFAOYSA-N
MW372.62 g/mol
LogP3.85
Rot. Bonds7

About ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one

ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one (PubChem CID 171800314) has the molecular formula C20H40N2O2S and a molecular weight of 372.62 g/mol. Its IUPAC name is ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one.

Molecular Properties

Compound Nameethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one
PubChem CID171800314
Molecular FormulaC20H40N2O2S
Molecular Weight372.62 g/mol
Exact Mass372.28
IUPAC Nameethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one
SMILESCC.CC(C)C(=O)CCN1CCC(OC2CCN(C(C)S)CC2)CC1
InChIInChI=1S/C18H34N2O2S.C2H6/c1-14(2)18(21)8-11-19-9-4-16(5-10-19)22-17-6-12-20(13-7-17)15(3)23;1-2/h14-17,23H,4-13H2,1-3H3;1-2H3
InChIKeyPKQZTSUPAPHCEH-UHFFFAOYSA-N
XLogP3.85
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one?
The IUPAC name of ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one (CID 171800314) is ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one.
What is the SMILES notation for ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one?
The canonical SMILES for ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one is CC.CC(C)C(=O)CCN1CCC(OC2CCN(C(C)S)CC2)CC1.
What is the InChIKey of ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one?
The InChIKey is PKQZTSUPAPHCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2S.C2H6/c1-14(2)18(21)8-11-19-9-4-16(5-10-19)22-17-6-12-20(13-7-17)15(3)23;1-2/h14-17,23H,4-13H2,1-3H3;1-2H3.
What are the key properties of ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one?
ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one has a molecular weight of 372.62 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one is sourced from PubChem (CID 171800314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).