1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine

C13H14N2S — CID 79823604

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine
SMILESNC(Cc1nccs1)C1Cc2ccccc21
InChIInChI=1S/C13H14N2S/c14-12(8-13-15-5-6-16-13)11-7-9-3-1-2-4-10(9)11/h1-6,11-12H,7-8,14H2
InChIKeyOOLRELGKMLREJE-UHFFFAOYSA-N
MW230.34 g/mol
LogP2.35
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine (PubChem CID 79823604) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine
PubChem CID79823604
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine
SMILESNC(Cc1nccs1)C1Cc2ccccc21
InChIInChI=1S/C13H14N2S/c14-12(8-13-15-5-6-16-13)11-7-9-3-1-2-4-10(9)11/h1-6,11-12H,7-8,14H2
InChIKeyOOLRELGKMLREJE-UHFFFAOYSA-N
XLogP2.35
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine (CID 79823604) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine is NC(Cc1nccs1)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is OOLRELGKMLREJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c14-12(8-13-15-5-6-16-13)11-7-9-3-1-2-4-10(9)11/h1-6,11-12H,7-8,14H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 230.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 79823604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).