N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C15H22N2OS — CID 64976145

IUPACN-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(C3CC4CCC3O4)nc21
InChIInChI=1S/C15H22N2OS/c1-2-16-11-4-3-5-13-14(11)17-15(19-13)10-8-9-6-7-12(10)18-9/h9-12,16H,2-8H2,1H3
InChIKeyPMWMKNNXGDKXNN-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.16
Rot. Bonds3

About N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 64976145) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID64976145
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(C3CC4CCC3O4)nc21
InChIInChI=1S/C15H22N2OS/c1-2-16-11-4-3-5-13-14(11)17-15(19-13)10-8-9-6-7-12(10)18-9/h9-12,16H,2-8H2,1H3
InChIKeyPMWMKNNXGDKXNN-UHFFFAOYSA-N
XLogP3.16
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 64976145) is N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CCNC1CCCc2sc(C3CC4CCC3O4)nc21.
What is the InChIKey of N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is PMWMKNNXGDKXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-2-16-11-4-3-5-13-14(11)17-15(19-13)10-8-9-6-7-12(10)18-9/h9-12,16H,2-8H2,1H3.
What are the key properties of N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 278.42 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 64976145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).