1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine

C15H15BrN2O2S — CID 61331765

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c2c(c1)OCO2)c1nc2c(s1)CCC2
InChIInChI=1S/C15H15BrN2O2S/c1-17-13(15-18-10-3-2-4-12(10)21-15)8-5-9(16)14-11(6-8)19-7-20-14/h5-6,13,17H,2-4,7H2,1H3
InChIKeyXASXAIXGHIKOGV-UHFFFAOYSA-N
MW367.27 g/mol
LogP3.43
Rot. Bonds3

About 1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine

1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine (PubChem CID 61331765) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine
PubChem CID61331765
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c2c(c1)OCO2)c1nc2c(s1)CCC2
InChIInChI=1S/C15H15BrN2O2S/c1-17-13(15-18-10-3-2-4-12(10)21-15)8-5-9(16)14-11(6-8)19-7-20-14/h5-6,13,17H,2-4,7H2,1H3
InChIKeyXASXAIXGHIKOGV-UHFFFAOYSA-N
XLogP3.43
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine (CID 61331765) is 1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine is CNC(c1cc(Br)c2c(c1)OCO2)c1nc2c(s1)CCC2.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine?
The InChIKey is XASXAIXGHIKOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c1-17-13(15-18-10-3-2-4-12(10)21-15)8-5-9(16)14-11(6-8)19-7-20-14/h5-6,13,17H,2-4,7H2,1H3.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine?
1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine has a molecular weight of 367.27 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-N-methylmethanamine is sourced from PubChem (CID 61331765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).