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

C17H22N2S — CID 104841603

IUPACN-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCCc1nc(C2Cc3ccccc32)sc1CNC(C)C
InChIInChI=1S/C17H22N2S/c1-4-15-16(10-18-11(2)3)20-17(19-15)14-9-12-7-5-6-8-13(12)14/h5-8,11,14,18H,4,9-10H2,1-3H3
InChIKeyQCAFQCGNLOHALN-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.89
Rot. Bonds5

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

N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 104841603) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID104841603
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC NameN-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCCc1nc(C2Cc3ccccc32)sc1CNC(C)C
InChIInChI=1S/C17H22N2S/c1-4-15-16(10-18-11(2)3)20-17(19-15)14-9-12-7-5-6-8-13(12)14/h5-8,11,14,18H,4,9-10H2,1-3H3
InChIKeyQCAFQCGNLOHALN-UHFFFAOYSA-N
XLogP3.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 104842100
N-[[2-(1,4-dithian-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 113459676
1-[2-(2,3-dihydro-1-benzofuran-2-yl)-4-ethyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 104841205
1-[2-(3,4-dihydro-2H-chromen-4-yl)-4-ethyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 104841063
N-[[2-(2,3-dihydro-1-benzofuran-2-yl)-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841389
N-[[4-ethyl-2-(4-ethylmorpholin-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841682
[4-(2-methylpropyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-5-yl]methanamine
CID 114362069
1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 66394270
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine
CID 64984326
N-[[4-ethyl-2-(2-phenoxyethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82429699
N-[[4-ethyl-2-(2-methylpiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62764650
N-[[2-(2,3-dihydro-1H-inden-1-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 65405236

Frequently Asked Questions

What is the IUPAC name of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 104841603) is N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine is CCc1nc(C2Cc3ccccc32)sc1CNC(C)C.
What is the InChIKey of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is QCAFQCGNLOHALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-4-15-16(10-18-11(2)3)20-17(19-15)14-9-12-7-5-6-8-13(12)14/h5-8,11,14,18H,4,9-10H2,1-3H3.
What are the key properties of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 286.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 104841603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).