2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine

C15H19N3S — CID 105162723

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
SMILESCC(C)c1nnsc1C(N)CC1Cc2ccccc21
InChIInChI=1S/C15H19N3S/c1-9(2)14-15(19-18-17-14)13(16)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,13H,7-8,16H2,1-2H3
InChIKeyUMPMEIYYRJQIGX-UHFFFAOYSA-N
MW273.41 g/mol
LogP3.39
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine (PubChem CID 105162723) has the molecular formula C15H19N3S and a molecular weight of 273.41 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
PubChem CID105162723
Molecular FormulaC15H19N3S
Molecular Weight273.41 g/mol
Exact Mass273.13
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
SMILESCC(C)c1nnsc1C(N)CC1Cc2ccccc21
InChIInChI=1S/C15H19N3S/c1-9(2)14-15(19-18-17-14)13(16)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,13H,7-8,16H2,1-2H3
InChIKeyUMPMEIYYRJQIGX-UHFFFAOYSA-N
XLogP3.39
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105003700
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 105162867
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-ylhydrazine
CID 105201338
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine
CID 106858037
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491836
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105003660
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-naphthalen-1-ylethanamine
CID 66418810
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanamine
CID 113455191
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
CID 66419915
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-cyclopropylethyl]hydrazine
CID 105202555
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine
CID 105003735
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hexan-2-amine
CID 79413170

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine (CID 105162723) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine is CC(C)c1nnsc1C(N)CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
The InChIKey is UMPMEIYYRJQIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-9(2)14-15(19-18-17-14)13(16)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,13H,7-8,16H2,1-2H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine has a molecular weight of 273.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine is sourced from PubChem (CID 105162723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).