piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone

C24H36N2O2S — CID 68579012

IUPACpiperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone
SMILESO=C(N1CCCCC1)C1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C24H36N2O2S/c27-23(26-16-2-1-3-17-26)24(11-18-28-19-12-24)21-7-9-22(10-8-21)29-20-6-15-25-13-4-5-14-25/h7-10H,1-6,11-20H2
InChIKeyVPEUGRILNQWFAA-UHFFFAOYSA-N
MW416.63 g/mol
LogP4.33
Rot. Bonds7

About piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone

piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone (PubChem CID 68579012) has the molecular formula C24H36N2O2S and a molecular weight of 416.63 g/mol. Its IUPAC name is piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone
PubChem CID68579012
Molecular FormulaC24H36N2O2S
Molecular Weight416.63 g/mol
Exact Mass416.25
IUPAC Namepiperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone
SMILESO=C(N1CCCCC1)C1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C24H36N2O2S/c27-23(26-16-2-1-3-17-26)24(11-18-28-19-12-24)21-7-9-22(10-8-21)29-20-6-15-25-13-4-5-14-25/h7-10H,1-6,11-20H2
InChIKeyVPEUGRILNQWFAA-UHFFFAOYSA-N
XLogP4.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone?
The IUPAC name of piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone (CID 68579012) is piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone?
The canonical SMILES for piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone is O=C(N1CCCCC1)C1(c2ccc(SCCCN3CCCC3)cc2)CCOCC1.
What is the InChIKey of piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone?
The InChIKey is VPEUGRILNQWFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2S/c27-23(26-16-2-1-3-17-26)24(11-18-28-19-12-24)21-7-9-22(10-8-21)29-20-6-15-25-13-4-5-14-25/h7-10H,1-6,11-20H2.
What are the key properties of piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone?
piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone has a molecular weight of 416.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone is sourced from PubChem (CID 68579012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).