N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine

C17H25N3S — CID 61334495

IUPACN-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC1CCc2sc(C3(NC4CC4)CN4CCC3CC4)nc2C1
InChIInChI=1S/C17H25N3S/c1-2-4-15-14(3-1)18-16(21-15)17(19-13-5-6-13)11-20-9-7-12(17)8-10-20/h12-13,19H,1-11H2
InChIKeyADVNUHSTJSBOSD-UHFFFAOYSA-N
MW303.48 g/mol
LogP2.69
Rot. Bonds3

About N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine

N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 61334495) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID61334495
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC1CCc2sc(C3(NC4CC4)CN4CCC3CC4)nc2C1
InChIInChI=1S/C17H25N3S/c1-2-4-15-14(3-1)18-16(21-15)17(19-13-5-6-13)11-20-9-7-12(17)8-10-20/h12-13,19H,1-11H2
InChIKeyADVNUHSTJSBOSD-UHFFFAOYSA-N
XLogP2.69
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine (CID 61334495) is N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine is C1CCc2sc(C3(NC4CC4)CN4CCC3CC4)nc2C1.
What is the InChIKey of N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ADVNUHSTJSBOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-2-4-15-14(3-1)18-16(21-15)17(19-13-5-6-13)11-20-9-7-12(17)8-10-20/h12-13,19H,1-11H2.
What are the key properties of N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 303.48 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 61334495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).