1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one

C17H32N2OS — CID 170211662

IUPAC1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one
SMILESCCCC(=O)C1CCN(CCC2CCN(SC)CC2)CC1
InChIInChI=1S/C17H32N2OS/c1-3-4-17(20)16-8-11-18(12-9-16)10-5-15-6-13-19(21-2)14-7-15/h15-16H,3-14H2,1-2H3
InChIKeyDACJKIDXIKUWTD-UHFFFAOYSA-N
MW312.52 g/mol
LogP3.45
Rot. Bonds7

About 1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one

1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one (PubChem CID 170211662) has the molecular formula C17H32N2OS and a molecular weight of 312.52 g/mol. Its IUPAC name is 1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one
PubChem CID170211662
Molecular FormulaC17H32N2OS
Molecular Weight312.52 g/mol
Exact Mass312.22
IUPAC Name1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one
SMILESCCCC(=O)C1CCN(CCC2CCN(SC)CC2)CC1
InChIInChI=1S/C17H32N2OS/c1-3-4-17(20)16-8-11-18(12-9-16)10-5-15-6-13-19(21-2)14-7-15/h15-16H,3-14H2,1-2H3
InChIKeyDACJKIDXIKUWTD-UHFFFAOYSA-N
XLogP3.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one?
The IUPAC name of 1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one (CID 170211662) is 1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one.
What is the SMILES notation for 1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one?
The canonical SMILES for 1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one is CCCC(=O)C1CCN(CCC2CCN(SC)CC2)CC1.
What is the InChIKey of 1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one?
The InChIKey is DACJKIDXIKUWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2OS/c1-3-4-17(20)16-8-11-18(12-9-16)10-5-15-6-13-19(21-2)14-7-15/h15-16H,3-14H2,1-2H3.
What are the key properties of 1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one?
1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one has a molecular weight of 312.52 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(1-methylsulfanylpiperidin-4-yl)ethyl]piperidin-4-yl]butan-1-one is sourced from PubChem (CID 170211662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).