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

C18H19ClN2O3S2 — CID 118741760

IUPACN-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride
SMILESCOc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.Cl
InChIInChI=1S/C18H18N2O3S2.ClH/c1-21-15-9-17-16(22-11-23-17)7-12(15)10-20-14(18-19-4-6-25-18)8-13-3-2-5-24-13;/h2-7,9,14,20H,8,10-11H2,1H3;1H
InChIKeyVJICZTOHRUAADZ-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.44
Rot. Bonds7

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

N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride (PubChem CID 118741760) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride
PubChem CID118741760
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC NameN-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride
SMILESCOc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.Cl
InChIInChI=1S/C18H18N2O3S2.ClH/c1-21-15-9-17-16(22-11-23-17)7-12(15)10-20-14(18-19-4-6-25-18)8-13-3-2-5-24-13;/h2-7,9,14,20H,8,10-11H2,1H3;1H
InChIKeyVJICZTOHRUAADZ-UHFFFAOYSA-N
XLogP4.44
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
The IUPAC name of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride (CID 118741760) is N-[(6-methoxy-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-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
The canonical SMILES for N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride is COc1cc2c(cc1CNC(Cc1cccs1)c1nccs1)OCO2.Cl.
What is the InChIKey of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
The InChIKey is VJICZTOHRUAADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2.ClH/c1-21-15-9-17-16(22-11-23-17)7-12(15)10-20-14(18-19-4-6-25-18)8-13-3-2-5-24-13;/h2-7,9,14,20H,8,10-11H2,1H3;1H.
What are the key properties of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride?
N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethanamine;hydrochloride is sourced from PubChem (CID 118741760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).