(1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine

C15H16F2N2O3S — CID 97103230

IUPAC(1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncc([C@@H](C)NCc2cc3c(cc2OC(F)F)OCO3)s1
InChIInChI=1S/C15H16F2N2O3S/c1-8(14-6-19-9(2)23-14)18-5-10-3-12-13(21-7-20-12)4-11(10)22-15(16)17/h3-4,6,8,15,18H,5,7H2,1-2H3/t8-/m1/s1
InChIKeyHBPPSYNDLUWLES-MRVPVSSYSA-N
MW342.37 g/mol
LogP3.63
Rot. Bonds6

About (1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine

(1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine (PubChem CID 97103230) has the molecular formula C15H16F2N2O3S and a molecular weight of 342.37 g/mol. Its IUPAC name is (1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
PubChem CID97103230
Molecular FormulaC15H16F2N2O3S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Name(1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncc([C@@H](C)NCc2cc3c(cc2OC(F)F)OCO3)s1
InChIInChI=1S/C15H16F2N2O3S/c1-8(14-6-19-9(2)23-14)18-5-10-3-12-13(21-7-20-12)4-11(10)22-15(16)17/h3-4,6,8,15,18H,5,7H2,1-2H3/t8-/m1/s1
InChIKeyHBPPSYNDLUWLES-MRVPVSSYSA-N
XLogP3.63
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The IUPAC name of (1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine (CID 97103230) is (1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for (1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for (1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine is Cc1ncc([C@@H](C)NCc2cc3c(cc2OC(F)F)OCO3)s1.
What is the InChIKey of (1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The InChIKey is HBPPSYNDLUWLES-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H16F2N2O3S/c1-8(14-6-19-9(2)23-14)18-5-10-3-12-13(21-7-20-12)4-11(10)22-15(16)17/h3-4,6,8,15,18H,5,7H2,1-2H3/t8-/m1/s1.
What are the key properties of (1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
(1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine has a molecular weight of 342.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 97103230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).