1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine

C18H22N4OS — CID 166248287

IUPAC1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine
SMILESCC(NCc1cn(CC2CCOC2)nn1)c1csc2ccccc12
InChIInChI=1S/C18H22N4OS/c1-13(17-12-24-18-5-3-2-4-16(17)18)19-8-15-10-22(21-20-15)9-14-6-7-23-11-14/h2-5,10,12-14,19H,6-9,11H2,1H3
InChIKeyGABJYHUTQWHSMO-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.38
Rot. Bonds6

About 1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine

1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine (PubChem CID 166248287) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine
PubChem CID166248287
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine
SMILESCC(NCc1cn(CC2CCOC2)nn1)c1csc2ccccc12
InChIInChI=1S/C18H22N4OS/c1-13(17-12-24-18-5-3-2-4-16(17)18)19-8-15-10-22(21-20-15)9-14-6-7-23-11-14/h2-5,10,12-14,19H,6-9,11H2,1H3
InChIKeyGABJYHUTQWHSMO-UHFFFAOYSA-N
XLogP3.38
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine (CID 166248287) is 1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine is CC(NCc1cn(CC2CCOC2)nn1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is GABJYHUTQWHSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13(17-12-24-18-5-3-2-4-16(17)18)19-8-15-10-22(21-20-15)9-14-6-7-23-11-14/h2-5,10,12-14,19H,6-9,11H2,1H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine?
1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 342.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 166248287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).