4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile

C19H23N5S — CID 22235410

IUPAC4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCN2C3CCC2CN(c2nccs2)C3)cc1
InChIInChI=1S/C19H23N5S/c20-12-15-2-4-16(5-3-15)21-8-1-10-24-17-6-7-18(24)14-23(13-17)19-22-9-11-25-19/h2-5,9,11,17-18,21H,1,6-8,10,13-14H2
InChIKeyUAYPJODINWJJSX-UHFFFAOYSA-N
MW353.50 g/mol
LogP3.17
Rot. Bonds6

About 4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile

4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile (PubChem CID 22235410) has the molecular formula C19H23N5S and a molecular weight of 353.50 g/mol. Its IUPAC name is 4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
PubChem CID22235410
Molecular FormulaC19H23N5S
Molecular Weight353.50 g/mol
Exact Mass353.17
IUPAC Name4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCN2C3CCC2CN(c2nccs2)C3)cc1
InChIInChI=1S/C19H23N5S/c20-12-15-2-4-16(5-3-15)21-8-1-10-24-17-6-7-18(24)14-23(13-17)19-22-9-11-25-19/h2-5,9,11,17-18,21H,1,6-8,10,13-14H2
InChIKeyUAYPJODINWJJSX-UHFFFAOYSA-N
XLogP3.17
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile?
The IUPAC name of 4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile (CID 22235410) is 4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile.
What is the SMILES notation for 4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile?
The canonical SMILES for 4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile is N#Cc1ccc(NCCCN2C3CCC2CN(c2nccs2)C3)cc1.
What is the InChIKey of 4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile?
The InChIKey is UAYPJODINWJJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S/c20-12-15-2-4-16(5-3-15)21-8-1-10-24-17-6-7-18(24)14-23(13-17)19-22-9-11-25-19/h2-5,9,11,17-18,21H,1,6-8,10,13-14H2.
What are the key properties of 4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile?
4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile has a molecular weight of 353.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile is sourced from PubChem (CID 22235410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).