N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine

C13H15F2N3OS — CID 80619950

IUPACN-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnc(Oc2cc(F)ccc2F)s1
InChIInChI=1S/C13H15F2N3OS/c1-8(2)6-16-7-12-17-18-13(20-12)19-11-5-9(14)3-4-10(11)15/h3-5,8,16H,6-7H2,1-2H3
InChIKeyQDZATKGHDUMMEW-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.35
Rot. Bonds6

About N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine

N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 80619950) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID80619950
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnc(Oc2cc(F)ccc2F)s1
InChIInChI=1S/C13H15F2N3OS/c1-8(2)6-16-7-12-17-18-13(20-12)19-11-5-9(14)3-4-10(11)15/h3-5,8,16H,6-7H2,1-2H3
InChIKeyQDZATKGHDUMMEW-UHFFFAOYSA-N
XLogP3.35
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (CID 80619950) is N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1nnc(Oc2cc(F)ccc2F)s1.
What is the InChIKey of N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is QDZATKGHDUMMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-8(2)6-16-7-12-17-18-13(20-12)19-11-5-9(14)3-4-10(11)15/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 299.35 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,5-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 80619950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).