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

C18H14Cl2N2O2S — CID 53272132

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESClc1cccc(-c2cnc(CNCc3ccc4c(c3)OCO4)s2)c1Cl
InChIInChI=1S/C18H14Cl2N2O2S/c19-13-3-1-2-12(18(13)20)16-8-22-17(25-16)9-21-7-11-4-5-14-15(6-11)24-10-23-14/h1-6,8,21H,7,9-10H2
InChIKeyKZBMZXXMNOUHDQ-UHFFFAOYSA-N
MW393.30 g/mol
LogP5.14
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine (PubChem CID 53272132) has the molecular formula C18H14Cl2N2O2S and a molecular weight of 393.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine
PubChem CID53272132
Molecular FormulaC18H14Cl2N2O2S
Molecular Weight393.30 g/mol
Exact Mass392.02
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESClc1cccc(-c2cnc(CNCc3ccc4c(c3)OCO4)s2)c1Cl
InChIInChI=1S/C18H14Cl2N2O2S/c19-13-3-1-2-12(18(13)20)16-8-22-17(25-16)9-21-7-11-4-5-14-15(6-11)24-10-23-14/h1-6,8,21H,7,9-10H2
InChIKeyKZBMZXXMNOUHDQ-UHFFFAOYSA-N
XLogP5.14
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.30
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine with MolForge

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Related Compounds

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-[(2,6-dichlorophenyl)methyl]methanamine
CID 4718012
1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53271868
1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine
CID 4718013
1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 79016741
1-(3,4-dichlorophenyl)-N-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]methanamine
CID 53272624
1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 102535994
4-[2-[[(3,4-dichlorophenyl)methylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
CID 53272345
1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine
CID 104878834
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine
CID 17157847
1-(1,3-benzodioxol-5-yl)-N-(quinoxalin-6-ylmethyl)methanamine
CID 45106893
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17157852

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine (CID 53272132) is 1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine is Clc1cccc(-c2cnc(CNCc3ccc4c(c3)OCO4)s2)c1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The InChIKey is KZBMZXXMNOUHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S/c19-13-3-1-2-12(18(13)20)16-8-22-17(25-16)9-21-7-11-4-5-14-15(6-11)24-10-23-14/h1-6,8,21H,7,9-10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine has a molecular weight of 393.30 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine is sourced from PubChem (CID 53272132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).