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

C18H19ClN2O2S2 — CID 118741762

IUPACN-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride
SMILESCc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.Cl
InChIInChI=1S/C18H18N2O2S2.ClH/c1-12-7-16-17(22-11-21-16)8-13(12)10-20-15(18-19-4-6-24-18)9-14-3-2-5-23-14;/h2-8,15,20H,9-11H2,1H3;1H
InChIKeyOIRALUNTOXILKY-UHFFFAOYSA-N
MW394.95 g/mol
LogP4.74
Rot. Bonds6

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

N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride (PubChem CID 118741762) has the molecular formula C18H19ClN2O2S2 and a molecular weight of 394.95 g/mol. Its IUPAC name is N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride
PubChem CID118741762
Molecular FormulaC18H19ClN2O2S2
Molecular Weight394.95 g/mol
Exact Mass394.06
IUPAC NameN-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride
SMILESCc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.Cl
InChIInChI=1S/C18H18N2O2S2.ClH/c1-12-7-16-17(22-11-21-16)8-13(12)10-20-15(18-19-4-6-24-18)9-14-3-2-5-23-14;/h2-8,15,20H,9-11H2,1H3;1H
InChIKeyOIRALUNTOXILKY-UHFFFAOYSA-N
XLogP4.74
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
The IUPAC name of N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride (CID 118741762) is N-[(6-methyl-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-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
The canonical SMILES for N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride is Cc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.Cl.
What is the InChIKey of N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
The InChIKey is OIRALUNTOXILKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2.ClH/c1-12-7-16-17(22-11-21-16)8-13(12)10-20-15(18-19-4-6-24-18)9-14-3-2-5-23-14;/h2-8,15,20H,9-11H2,1H3;1H.
What are the key properties of N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride has a molecular weight of 394.95 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride is sourced from PubChem (CID 118741762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).