N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine

C15H19N3S — CID 105162736

IUPACN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)c1csnn1
InChIInChI=1S/C15H19N3S/c1-2-7-16-14(15-10-19-18-17-15)9-12-8-11-5-3-4-6-13(11)12/h3-6,10,12,14,16H,2,7-9H2,1H3
InChIKeyJUEOQYNTQQILJC-UHFFFAOYSA-N
MW273.41 g/mol
LogP3.31
Rot. Bonds6

About N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine

N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine (PubChem CID 105162736) has the molecular formula C15H19N3S and a molecular weight of 273.41 g/mol. Its IUPAC name is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
PubChem CID105162736
Molecular FormulaC15H19N3S
Molecular Weight273.41 g/mol
Exact Mass273.13
IUPAC NameN-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1Cc2ccccc21)c1csnn1
InChIInChI=1S/C15H19N3S/c1-2-7-16-14(15-10-19-18-17-15)9-12-8-11-5-3-4-6-13(11)12/h3-6,10,12,14,16H,2,7-9H2,1H3
InChIKeyJUEOQYNTQQILJC-UHFFFAOYSA-N
XLogP3.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromothiophen-3-yl)ethyl]propan-1-amine
CID 105162859
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethyl]propan-1-amine
CID 66417623
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 105003465
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 105003495
N-propyl-1-(thiadiazol-4-yl)propan-1-amine
CID 105078585
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105162753
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 66417236
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-N-propylhexan-2-amine
CID 105003602
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-methoxy-4-methyl-N-propylpentan-2-amine
CID 105162790
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-N-propylhexan-2-amine
CID 105003712
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-pyridin-4-ylpropan-2-amine
CID 66418804
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-propoxy-N-propylpropan-2-amine
CID 66418420

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine (CID 105162736) is N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine is CCCNC(CC1Cc2ccccc21)c1csnn1.
What is the InChIKey of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
The InChIKey is JUEOQYNTQQILJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-2-7-16-14(15-10-19-18-17-15)9-12-8-11-5-3-4-6-13(11)12/h3-6,10,12,14,16H,2,7-9H2,1H3.
What are the key properties of N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine?
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine has a molecular weight of 273.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiadiazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105162736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).