10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine

C20H22N2S — CID 4066

IUPAC10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIInChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
InChIKeyHOKDBMAJZXIPGC-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.63
Rot. Bonds2

About 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine

10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine (PubChem CID 4066) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine.

Molecular Properties

Compound Name10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine
PubChem CID4066
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIInChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
InChIKeyHOKDBMAJZXIPGC-UHFFFAOYSA-N
XLogP4.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

(+-)-Trimeprazine
CID 5574
Promazine
CID 4926
Perazine
CID 4744
Methdilazine
CID 14677
Methdilazine Hydrochloride
CID 14676
Promazine Hydrochloride
CID 5887
Pecazine
CID 6075
Mepazine acetate
CID 2834213
Fenethazine
CID 68223
Diethazine
CID 65535
Ethylisobutrazine Hydrochloride
CID 71822
Etymemazine
CID 71823

Frequently Asked Questions

What is the IUPAC name of 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine?
The IUPAC name of 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine (CID 4066) is 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine.
What is the SMILES notation for 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine?
The canonical SMILES for 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine is c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2.
What is the InChIKey of 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine?
The InChIKey is HOKDBMAJZXIPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2.
What are the key properties of 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine?
10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine has a molecular weight of 322.48 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine is sourced from PubChem (CID 4066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).