2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride

C13H15ClN2O2S — CID 120558505

IUPAC2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride
SMILESCNCCc1nc(-c2ccc3c(c2)OCO3)cs1.Cl
InChIInChI=1S/C13H14N2O2S.ClH/c1-14-5-4-13-15-10(7-18-13)9-2-3-11-12(6-9)17-8-16-11;/h2-3,6-7,14H,4-5,8H2,1H3;1H
InChIKeyKYTIPIOJGYPTAU-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.72
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride (PubChem CID 120558505) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride
PubChem CID120558505
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride
SMILESCNCCc1nc(-c2ccc3c(c2)OCO3)cs1.Cl
InChIInChI=1S/C13H14N2O2S.ClH/c1-14-5-4-13-15-10(7-18-13)9-2-3-11-12(6-9)17-8-16-11;/h2-3,6-7,14H,4-5,8H2,1H3;1H
InChIKeyKYTIPIOJGYPTAU-UHFFFAOYSA-N
XLogP2.72
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3880406
4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one
CID 94283855
2-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 82089636
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 9174003
4-(1,3-benzodioxol-5-yl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84566810
N-methyl-2-[4-(4-propylphenyl)-1,3-thiazol-2-yl]ethanamine;hydrochloride
CID 120558492
2-[4-(3-ethyl-4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3893486
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol
CID 116965872
N-methyl-2-[4-[4-(2-methylbutan-2-yl)phenyl]-1,3-thiazol-2-yl]ethanamine
CID 4262299
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methylhydrazine
CID 116970173
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
5-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 98033764

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride (CID 120558505) is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride is CNCCc1nc(-c2ccc3c(c2)OCO3)cs1.Cl.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride?
The InChIKey is KYTIPIOJGYPTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S.ClH/c1-14-5-4-13-15-10(7-18-13)9-2-3-11-12(6-9)17-8-16-11;/h2-3,6-7,14H,4-5,8H2,1H3;1H.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride?
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride has a molecular weight of 298.80 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride is sourced from PubChem (CID 120558505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).