1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol

C18H34N2OS — CID 171799849

IUPAC1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol
SMILESC=C(CN1CCC(OC2CCN(C(C)S)CC2)CC1)C(C)C
InChIInChI=1S/C18H34N2OS/c1-14(2)15(3)13-19-9-5-17(6-10-19)21-18-7-11-20(12-8-18)16(4)22/h14,16-18,22H,3,5-13H2,1-2,4H3
InChIKeyKQAYNNUNUPLTJB-UHFFFAOYSA-N
MW326.55 g/mol
LogP3.42
Rot. Bonds6

About 1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol

1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol (PubChem CID 171799849) has the molecular formula C18H34N2OS and a molecular weight of 326.55 g/mol. Its IUPAC name is 1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol
PubChem CID171799849
Molecular FormulaC18H34N2OS
Molecular Weight326.55 g/mol
Exact Mass326.24
IUPAC Name1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol
SMILESC=C(CN1CCC(OC2CCN(C(C)S)CC2)CC1)C(C)C
InChIInChI=1S/C18H34N2OS/c1-14(2)15(3)13-19-9-5-17(6-10-19)21-18-7-11-20(12-8-18)16(4)22/h14,16-18,22H,3,5-13H2,1-2,4H3
InChIKeyKQAYNNUNUPLTJB-UHFFFAOYSA-N
XLogP3.42
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-2-methylidenebutyl)-4-[(4-methylpiperidin-1-yl)methyl]piperazine
CID 178000176
3-methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one
CID 171800169
3-cyclohexyloxy-1-(2-methylprop-2-enyl)pyrrolidine
CID 145355701
[1-(1-sulfanylethyl)piperidin-4-yl]methanol
CID 138616110
2-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]oxypiperidin-1-yl]propan-1-one
CID 165116537
1-[4-[1-[2-(ethylamino)ethyl]piperidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-2-one
CID 176576638
1-[4-[1-[2-(propan-2-ylamino)ethyl]piperidin-4-yl]oxypiperidin-1-yl]butan-2-one
CID 176582083
4-cyclobutyloxy-1-(2-methylpropyl)piperidine;ethane;methanamine
CID 164567625
4-cyclobutyloxy-1-ethylpiperidine;ethane
CID 176982865
2-[(4-methoxypiperidin-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103069327
2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073316
1-[2-(disulfanyl)propyl]-4-[1-(2-methylpropyl)piperidin-4-yl]oxypiperidine
CID 170250064

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol?
The IUPAC name of 1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol (CID 171799849) is 1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol.
What is the SMILES notation for 1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol?
The canonical SMILES for 1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol is C=C(CN1CCC(OC2CCN(C(C)S)CC2)CC1)C(C)C.
What is the InChIKey of 1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol?
The InChIKey is KQAYNNUNUPLTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2OS/c1-14(2)15(3)13-19-9-5-17(6-10-19)21-18-7-11-20(12-8-18)16(4)22/h14,16-18,22H,3,5-13H2,1-2,4H3.
What are the key properties of 1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol?
1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol has a molecular weight of 326.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-methyl-2-methylidenebutyl)piperidin-4-yl]oxypiperidin-1-yl]ethanethiol is sourced from PubChem (CID 171799849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).