N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine

C14H16F2N2O2S — CID 62524659

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine
SMILESCCC1(CC)CSC(Nc2ccc3c(c2)OC(F)(F)O3)=N1
InChIInChI=1S/C14H16F2N2O2S/c1-3-13(4-2)8-21-12(18-13)17-9-5-6-10-11(7-9)20-14(15,16)19-10/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyBRMXFDVMWRTBNO-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.08
Rot. Bonds3

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine (PubChem CID 62524659) has the molecular formula C14H16F2N2O2S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine
PubChem CID62524659
Molecular FormulaC14H16F2N2O2S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine
SMILESCCC1(CC)CSC(Nc2ccc3c(c2)OC(F)(F)O3)=N1
InChIInChI=1S/C14H16F2N2O2S/c1-3-13(4-2)8-21-12(18-13)17-9-5-6-10-11(7-9)20-14(15,16)19-10/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyBRMXFDVMWRTBNO-UHFFFAOYSA-N
XLogP4.08
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine (CID 62524659) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine is CCC1(CC)CSC(Nc2ccc3c(c2)OC(F)(F)O3)=N1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine?
The InChIKey is BRMXFDVMWRTBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2S/c1-3-13(4-2)8-21-12(18-13)17-9-5-6-10-11(7-9)20-14(15,16)19-10/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine has a molecular weight of 314.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine is sourced from PubChem (CID 62524659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).