10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine

C20H22N2S — CID 6992284

IUPAC10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CN2CCC1CC2
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/t16-/m0/s1
InChIKeyHOKDBMAJZXIPGC-INIZCTEOSA-N
MW322.48 g/mol
LogP4.63
Rot. Bonds2

About 10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine

10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine (PubChem CID 6992284) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine.

Molecular Properties

Compound Name10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine
PubChem CID6992284
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CN2CCC1CC2
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/t16-/m0/s1
InChIKeyHOKDBMAJZXIPGC-INIZCTEOSA-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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Frequently Asked Questions

What is the IUPAC name of 10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine?
The IUPAC name of 10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine (CID 6992284) is 10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine.
What is the SMILES notation for 10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine?
The canonical SMILES for 10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine is c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CN2CCC1CC2.
What is the InChIKey of 10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine?
The InChIKey is HOKDBMAJZXIPGC-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of 10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine?
10-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]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-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine is sourced from PubChem (CID 6992284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).