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

C18H15FN2O2S — CID 30584454

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine
SMILESFc1ccc(-c2nc(CNCc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C18H15FN2O2S/c19-14-4-2-13(3-5-14)18-21-15(10-24-18)9-20-8-12-1-6-16-17(7-12)23-11-22-16/h1-7,10,20H,8-9,11H2
InChIKeyZIGAXEIVMMPUGU-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.97
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine (PubChem CID 30584454) has the molecular formula C18H15FN2O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine
PubChem CID30584454
Molecular FormulaC18H15FN2O2S
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine
SMILESFc1ccc(-c2nc(CNCc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C18H15FN2O2S/c19-14-4-2-13(3-5-14)18-21-15(10-24-18)9-20-8-12-1-6-16-17(7-12)23-11-22-16/h1-7,10,20H,8-9,11H2
InChIKeyZIGAXEIVMMPUGU-UHFFFAOYSA-N
XLogP3.97
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Benzo(1,3)dioxol-5-yl-thiazol-2-ylamine
CID 727580
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 3878872
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylthio)acetamide
CID 1243429
4-(4-Benzo[1,3]dioxol-5-yl-thiazol-2-yl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 10248900
2-(1,3-Benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
CID 11694720
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70692365
4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 142727014
2-[4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenyl-2,4-pentadienenitrile
CID 1352093
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 6223806
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 6273043
1-(1,3-Benzodioxol-5-ylmethyl)-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine
CID 1247999
4-(1,3-Benzodioxol-5-yl)-2-methyl-1,3-thiazole
CID 2548441

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine (CID 30584454) is 1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine is Fc1ccc(-c2nc(CNCc3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine?
The InChIKey is ZIGAXEIVMMPUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c19-14-4-2-13(3-5-14)18-21-15(10-24-18)9-20-8-12-1-6-16-17(7-12)23-11-22-16/h1-7,10,20H,8-9,11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine has a molecular weight of 342.40 g/mol, XLogP of 3.97, 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-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]methanamine is sourced from PubChem (CID 30584454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).