1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one

C17H32N2O2S — CID 171799980

IUPAC1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one
SMILESCCC(=O)CCN1CCC(COC2CCN(C(C)S)CC2)C1
InChIInChI=1S/C17H32N2O2S/c1-3-16(20)5-9-18-8-4-15(12-18)13-21-17-6-10-19(11-7-17)14(2)22/h14-15,17,22H,3-13H2,1-2H3
InChIKeyZPNAXPWPEIWCQT-UHFFFAOYSA-N
MW328.52 g/mol
LogP2.43
Rot. Bonds8

About 1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one

1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one (PubChem CID 171799980) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one
PubChem CID171799980
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Name1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one
SMILESCCC(=O)CCN1CCC(COC2CCN(C(C)S)CC2)C1
InChIInChI=1S/C17H32N2O2S/c1-3-16(20)5-9-18-8-4-15(12-18)13-21-17-6-10-19(11-7-17)14(2)22/h14-15,17,22H,3-13H2,1-2H3
InChIKeyZPNAXPWPEIWCQT-UHFFFAOYSA-N
XLogP2.43
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[1-(3-Butan-2-yloxypropyl)pyrrolidin-3-yl]methylsulfanyloxy]propyl]piperidine
CID 170140197
3-Methyl-1-[4-[[1-(sulfanylmethyl)pyrrolidin-3-yl]methoxy]piperidin-1-yl]butan-2-one
CID 171799925
1-[4-[4-(Dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol
CID 171800011
3-Methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one
CID 171800169
1-[4-[2-Methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one
CID 171800200
4-[4-[4-(Dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane
CID 171800231
Ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one
CID 171800235
Ethane;4-methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]pentan-3-one
CID 171800314
4-Methyl-1-[4-[(1-methylpyrrolidin-3-yl)methoxy]piperidin-1-yl]pentan-3-one
CID 171800321
3-Methyl-1-[4-[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxypiperidin-1-yl]butan-2-one
CID 171800373
Ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one
CID 171800401
4-[3-[(1-Methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]butan-2-one
CID 174331832

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one?
The IUPAC name of 1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one (CID 171799980) is 1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one.
What is the SMILES notation for 1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one?
The canonical SMILES for 1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one is CCC(=O)CCN1CCC(COC2CCN(C(C)S)CC2)C1.
What is the InChIKey of 1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one?
The InChIKey is ZPNAXPWPEIWCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-3-16(20)5-9-18-8-4-15(12-18)13-21-17-6-10-19(11-7-17)14(2)22/h14-15,17,22H,3-13H2,1-2H3.
What are the key properties of 1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one?
1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one has a molecular weight of 328.52 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(1-sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one is sourced from PubChem (CID 171799980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).