1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine

C20H20N2O4S — CID 53271868

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESCOc1ccc(-c2cnc(CNCc3ccc4c(c3)OCO4)s2)cc1OC
InChIInChI=1S/C20H20N2O4S/c1-23-15-6-4-14(8-17(15)24-2)19-10-22-20(27-19)11-21-9-13-3-5-16-18(7-13)26-12-25-16/h3-8,10,21H,9,11-12H2,1-2H3
InChIKeyWXUZCWWPQFLGGS-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.85
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine (PubChem CID 53271868) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
PubChem CID53271868
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESCOc1ccc(-c2cnc(CNCc3ccc4c(c3)OCO4)s2)cc1OC
InChIInChI=1S/C20H20N2O4S/c1-23-15-6-4-14(8-17(15)24-2)19-10-22-20(27-19)11-21-9-13-3-5-16-18(7-13)26-12-25-16/h3-8,10,21H,9,11-12H2,1-2H3
InChIKeyWXUZCWWPQFLGGS-UHFFFAOYSA-N
XLogP3.85
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53273140
N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine
CID 53271955
1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53272132
1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53271493
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;hydrochloride
CID 6457612
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 110824956
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46097535
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719538
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide
CID 22548193
1-(1,3-benzodioxol-5-yl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 62991279

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine (CID 53271868) is 1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine is COc1ccc(-c2cnc(CNCc3ccc4c(c3)OCO4)s2)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The InChIKey is WXUZCWWPQFLGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-23-15-6-4-14(8-17(15)24-2)19-10-22-20(27-19)11-21-9-13-3-5-16-18(7-13)26-12-25-16/h3-8,10,21H,9,11-12H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine has a molecular weight of 384.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine is sourced from PubChem (CID 53271868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).