N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride

C19H21ClN2O3S2 — CID 118741761

IUPACN-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride
SMILESCCOc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.Cl
InChIInChI=1S/C19H20N2O3S2.ClH/c1-2-22-16-10-18-17(23-12-24-18)8-13(16)11-21-15(19-20-5-7-26-19)9-14-4-3-6-25-14;/h3-8,10,15,21H,2,9,11-12H2,1H3;1H
InChIKeyXNHXNQUFVABWEV-UHFFFAOYSA-N
MW424.98 g/mol
LogP4.83
Rot. Bonds8

About N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride

N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride (PubChem CID 118741761) has the molecular formula C19H21ClN2O3S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride
PubChem CID118741761
Molecular FormulaC19H21ClN2O3S2
Molecular Weight424.98 g/mol
Exact Mass424.07
IUPAC NameN-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride
SMILESCCOc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.Cl
InChIInChI=1S/C19H20N2O3S2.ClH/c1-2-22-16-10-18-17(23-12-24-18)8-13(16)11-21-15(19-20-5-7-26-19)9-14-4-3-6-25-14;/h3-8,10,15,21H,2,9,11-12H2,1H3;1H
InChIKeyXNHXNQUFVABWEV-UHFFFAOYSA-N
XLogP4.83
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
The IUPAC name of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride (CID 118741761) is N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride.
What is the SMILES notation for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
The canonical SMILES for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride is CCOc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.Cl.
What is the InChIKey of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
The InChIKey is XNHXNQUFVABWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2.ClH/c1-2-22-16-10-18-17(23-12-24-18)8-13(16)11-21-15(19-20-5-7-26-19)9-14-4-3-6-25-14;/h3-8,10,15,21H,2,9,11-12H2,1H3;1H.
What are the key properties of N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride has a molecular weight of 424.98 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride is sourced from PubChem (CID 118741761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).