3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide

C21H24N2O2S — CID 11268664

IUPAC3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide
SMILESCN1c2ccccc2S(=O)c2cc(CO[C@H]3CN4CCC3CC4)ccc21
InChIInChI=1S/C21H24N2O2S/c1-22-17-4-2-3-5-20(17)26(24)21-12-15(6-7-18(21)22)14-25-19-13-23-10-8-16(19)9-11-23/h2-7,12,16,19H,8-11,13-14H2,1H3/t19-,26?/m0/s1
InChIKeyGWUQTYFFFVRYOO-SXMXNQBWSA-N
MW368.50 g/mol
LogP3.55
Rot. Bonds3

About 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide

3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide (PubChem CID 11268664) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide.

Molecular Properties

Compound Name3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide
PubChem CID11268664
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide
SMILESCN1c2ccccc2S(=O)c2cc(CO[C@H]3CN4CCC3CC4)ccc21
InChIInChI=1S/C21H24N2O2S/c1-22-17-4-2-3-5-20(17)26(24)21-12-15(6-7-18(21)22)14-25-19-13-23-10-8-16(19)9-11-23/h2-7,12,16,19H,8-11,13-14H2,1H3/t19-,26?/m0/s1
InChIKeyGWUQTYFFFVRYOO-SXMXNQBWSA-N
XLogP3.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide?
The IUPAC name of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide (CID 11268664) is 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide.
What is the SMILES notation for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide?
The canonical SMILES for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide is CN1c2ccccc2S(=O)c2cc(CO[C@H]3CN4CCC3CC4)ccc21.
What is the InChIKey of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide?
The InChIKey is GWUQTYFFFVRYOO-SXMXNQBWSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-22-17-4-2-3-5-20(17)26(24)21-12-15(6-7-18(21)22)14-25-19-13-23-10-8-16(19)9-11-23/h2-7,12,16,19H,8-11,13-14H2,1H3/t19-,26?/m0/s1.
What are the key properties of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide?
3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide has a molecular weight of 368.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide is sourced from PubChem (CID 11268664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).