4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide

C23H36N2O3S — CID 59837402

IUPAC4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(CC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)CC1
InChIInChI=1S/C23H36N2O3S/c26-29-18-13-25(14-19-29)20-23(8-16-27-17-9-23)21-4-6-22(7-5-21)28-15-3-12-24-10-1-2-11-24/h4-7H,1-3,8-20H2
InChIKeyGPFPUDVCLGGWGZ-UHFFFAOYSA-N
MW420.62 g/mol
LogP2.66
Rot. Bonds8

About 4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide

4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide (PubChem CID 59837402) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is 4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide
PubChem CID59837402
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC Name4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(CC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)CC1
InChIInChI=1S/C23H36N2O3S/c26-29-18-13-25(14-19-29)20-23(8-16-27-17-9-23)21-4-6-22(7-5-21)28-15-3-12-24-10-1-2-11-24/h4-7H,1-3,8-20H2
InChIKeyGPFPUDVCLGGWGZ-UHFFFAOYSA-N
XLogP2.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide (CID 59837402) is 4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide is O=S1CCN(CC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)CC1.
What is the InChIKey of 4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide?
The InChIKey is GPFPUDVCLGGWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3S/c26-29-18-13-25(14-19-29)20-23(8-16-27-17-9-23)21-4-6-22(7-5-21)28-15-3-12-24-10-1-2-11-24/h4-7H,1-3,8-20H2.
What are the key properties of 4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide?
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide has a molecular weight of 420.62 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 59837402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).