1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine

C20H22N2O2S2 — CID 119123247

IUPAC1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine
SMILESC=CCc1cc(CNCc2csc(-c3ccsc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O2S2/c1-4-5-15-8-14(9-18(23-2)19(15)24-3)10-21-11-17-13-26-20(22-17)16-6-7-25-12-16/h4,6-9,12-13,21H,1,5,10-11H2,2-3H3
InChIKeyHKEMOZOFRMHVKG-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.91
Rot. Bonds9

About 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine

1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine (PubChem CID 119123247) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine
PubChem CID119123247
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine
SMILESC=CCc1cc(CNCc2csc(-c3ccsc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O2S2/c1-4-5-15-8-14(9-18(23-2)19(15)24-3)10-21-11-17-13-26-20(22-17)16-6-7-25-12-16/h4,6-9,12-13,21H,1,5,10-11H2,2-3H3
InChIKeyHKEMOZOFRMHVKG-UHFFFAOYSA-N
XLogP4.91
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine
CID 119123311
4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile
CID 119123274
2-methyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 115573430
1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 119123279
3,4,5-trimethoxy-N'-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]benzohydrazide
CID 46651422
N-[(2-methoxyphenyl)methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 9404781
(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine
CID 47002652
(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride
CID 47002651
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259512
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]cyclopentanamine
CID 119123293
1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]methanamine
CID 119123332
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969369

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine (CID 119123247) is 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine is C=CCc1cc(CNCc2csc(-c3ccsc3)n2)cc(OC)c1OC.
What is the InChIKey of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine?
The InChIKey is HKEMOZOFRMHVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-4-5-15-8-14(9-18(23-2)19(15)24-3)10-21-11-17-13-26-20(22-17)16-6-7-25-12-16/h4,6-9,12-13,21H,1,5,10-11H2,2-3H3.
What are the key properties of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine?
1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine has a molecular weight of 386.54 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine is sourced from PubChem (CID 119123247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).