1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine

C18H14ClFN2O2S — CID 53271493

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESFc1cccc(Cl)c1-c1cnc(CNCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H14ClFN2O2S/c19-12-2-1-3-13(20)18(12)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
InChIKeyCZCYPDWGOCOWIO-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.62
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine (PubChem CID 53271493) has the molecular formula C18H14ClFN2O2S and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine
PubChem CID53271493
Molecular FormulaC18H14ClFN2O2S
Molecular Weight376.84 g/mol
Exact Mass376.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine
SMILESFc1cccc(Cl)c1-c1cnc(CNCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H14ClFN2O2S/c19-12-2-1-3-13(20)18(12)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
InChIKeyCZCYPDWGOCOWIO-UHFFFAOYSA-N
XLogP4.62
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(2-chloro-6-fluorophenyl)methyl]methanamine
CID 4718013
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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 79016741
1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 102535994
1-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]methanamine
CID 9115190
1-(3,4-dichlorophenyl)-N-[[5-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53273083
1-(3,4-dichlorophenyl)-N-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]methanamine
CID 53272624
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)acetamide
CID 108998808
N-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)methanamine
CID 53271475
4-[2-[[(3,4-dichlorophenyl)methylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
CID 53272345

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine (CID 53271493) is 1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine is Fc1cccc(Cl)c1-c1cnc(CNCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
The InChIKey is CZCYPDWGOCOWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2S/c19-12-2-1-3-13(20)18(12)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-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine has a molecular weight of 376.84 g/mol, XLogP of 4.62, 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-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]methanamine is sourced from PubChem (CID 53271493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).