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'}

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Related Compounds

4-phenyl-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)tetrahydro-2H-pyran-4-carboxamide
CID 45559235
2-(4-(isopropylthio)phenyl)-N-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)acetamide
CID 45561147
2-(4-(Isopropylthio)phenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 56764664
(4-phenyltetrahydro-2H-pyran-4-yl)(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
CID 56764661
(4-((4-fluorophenyl)sulfonyl)piperidin-1-yl)(4-phenyltetrahydro-2H-pyran-4-yl)methanone
CID 73168118
(4-Benzylpiperidin-1-yl)-(4-thiophen-2-yloxan-4-yl)methanone
CID 7243502
(4-(4-phenyltetrahydro-2H-pyran-4-carbonyl)piperazin-1-yl)(2-(thiophen-2-yl)cyclopropyl)methanone
CID 45587962
N-cyclopropyl-4-phenyl-N-(2-(thiophen-2-yl)ethyl)tetrahydro-2H-pyran-4-carboxamide
CID 71781420
4-phenyl-N-(2-(4-(thiophen-2-yl)piperidin-1-yl)ethyl)tetrahydro-2H-pyran-4-carboxamide
CID 71787095
(4-(((4,5-dihydrothiazol-2-yl)thio)methyl)piperidin-1-yl)(4-phenyltetrahydro-2H-pyran-4-yl)methanone
CID 71801047
(4-phenyltetrahydro-2H-pyran-4-yl)(3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl)methanone
CID 71801804
(3-(methylsulfonyl)pyrrolidin-1-yl)(4-phenyltetrahydro-2H-pyran-4-yl)methanone
CID 71805523

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).