3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid

C22H25NO5S — CID 15945794

IUPAC3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid
SMILESCN1CCCC(CC2Oc3ccccc3Sc3ccccc32)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H23NOS.C2H2O4/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18;3-1(4)2(5)6/h2-5,8-11,15,18H,6-7,12-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyPSRUQYPYODATPN-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.16
Rot. Bonds2

About 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid

3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid (PubChem CID 15945794) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid
PubChem CID15945794
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid
SMILESCN1CCCC(CC2Oc3ccccc3Sc3ccccc32)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H23NOS.C2H2O4/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18;3-1(4)2(5)6/h2-5,8-11,15,18H,6-7,12-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyPSRUQYPYODATPN-UHFFFAOYSA-N
XLogP4.16
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid?
The IUPAC name of 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid (CID 15945794) is 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid.
What is the SMILES notation for 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid?
The canonical SMILES for 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid is CN1CCCC(CC2Oc3ccccc3Sc3ccccc32)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid?
The InChIKey is PSRUQYPYODATPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS.C2H2O4/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18;3-1(4)2(5)6/h2-5,8-11,15,18H,6-7,12-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid?
3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid has a molecular weight of 415.51 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine;oxalic acid is sourced from PubChem (CID 15945794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).