10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile

C21H21N3S — CID 59814731

IUPAC10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile
SMILESCN1C2CCC1CC(N1c3ccccc3Sc3cc(C#N)ccc31)C2
InChIInChI=1S/C21H21N3S/c1-23-15-7-8-16(23)12-17(11-15)24-18-4-2-3-5-20(18)25-21-10-14(13-22)6-9-19(21)24/h2-6,9-10,15-17H,7-8,11-12H2,1H3
InChIKeyAEEJSGGSTNTNRW-UHFFFAOYSA-N
MW347.49 g/mol
LogP4.79
Rot. Bonds1

About 10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile

10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile (PubChem CID 59814731) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is 10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile.

Molecular Properties

Compound Name10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile
PubChem CID59814731
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile
SMILESCN1C2CCC1CC(N1c3ccccc3Sc3cc(C#N)ccc31)C2
InChIInChI=1S/C21H21N3S/c1-23-15-7-8-16(23)12-17(11-15)24-18-4-2-3-5-20(18)25-21-10-14(13-22)6-9-19(21)24/h2-6,9-10,15-17H,7-8,11-12H2,1H3
InChIKeyAEEJSGGSTNTNRW-UHFFFAOYSA-N
XLogP4.79
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile?
The IUPAC name of 10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile (CID 59814731) is 10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile.
What is the SMILES notation for 10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile?
The canonical SMILES for 10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile is CN1C2CCC1CC(N1c3ccccc3Sc3cc(C#N)ccc31)C2.
What is the InChIKey of 10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile?
The InChIKey is AEEJSGGSTNTNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-23-15-7-8-16(23)12-17(11-15)24-18-4-2-3-5-20(18)25-21-10-14(13-22)6-9-19(21)24/h2-6,9-10,15-17H,7-8,11-12H2,1H3.
What are the key properties of 10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile?
10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile has a molecular weight of 347.49 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile is sourced from PubChem (CID 59814731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).