1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

C15H16F2N2O3S — CID 71999821

IUPAC1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1nc(CN(C)Cc2cc3c(cc2OC(F)F)OCO3)cs1
InChIInChI=1S/C15H16F2N2O3S/c1-9-18-11(7-23-9)6-19(2)5-10-3-13-14(21-8-20-13)4-12(10)22-15(16)17/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyKDXPCUZEIJCVLU-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.41
Rot. Bonds6

About 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (PubChem CID 71999821) has the molecular formula C15H16F2N2O3S and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
PubChem CID71999821
Molecular FormulaC15H16F2N2O3S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Name1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1nc(CN(C)Cc2cc3c(cc2OC(F)F)OCO3)cs1
InChIInChI=1S/C15H16F2N2O3S/c1-9-18-11(7-23-9)6-19(2)5-10-3-13-14(21-8-20-13)4-12(10)22-15(16)17/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyKDXPCUZEIJCVLU-UHFFFAOYSA-N
XLogP3.41
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (CID 71999821) is 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is Cc1nc(CN(C)Cc2cc3c(cc2OC(F)F)OCO3)cs1.
What is the InChIKey of 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The InChIKey is KDXPCUZEIJCVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3S/c1-9-18-11(7-23-9)6-19(2)5-10-3-13-14(21-8-20-13)4-12(10)22-15(16)17/h3-4,7,15H,5-6,8H2,1-2H3.
What are the key properties of 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine has a molecular weight of 342.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is sourced from PubChem (CID 71999821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).