N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine

C14H16N2O3S — CID 115639078

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESCOc1cc(CNCCc2cscn2)cc2c1OCO2
InChIInChI=1S/C14H16N2O3S/c1-17-12-4-10(5-13-14(12)19-9-18-13)6-15-3-2-11-7-20-8-16-11/h4-5,7-8,15H,2-3,6,9H2,1H3
InChIKeyPKDXNKLSPQHDLT-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.21
Rot. Bonds6

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (PubChem CID 115639078) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
PubChem CID115639078
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESCOc1cc(CNCCc2cscn2)cc2c1OCO2
InChIInChI=1S/C14H16N2O3S/c1-17-12-4-10(5-13-14(12)19-9-18-13)6-15-3-2-11-7-20-8-16-11/h4-5,7-8,15H,2-3,6,9H2,1H3
InChIKeyPKDXNKLSPQHDLT-UHFFFAOYSA-N
XLogP2.21
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine 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

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine
CID 115572033
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine
CID 113480979
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
5-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-N,N-dimethylpyridin-2-amine;hydrochloride
CID 56808745
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
1-(7-methoxy-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 47185966
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (CID 115639078) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is COc1cc(CNCCc2cscn2)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is PKDXNKLSPQHDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-17-12-4-10(5-13-14(12)19-9-18-13)6-15-3-2-11-7-20-8-16-11/h4-5,7-8,15H,2-3,6,9H2,1H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 292.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 115639078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).