N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine

C13H12F2N2O2S — CID 60982885

IUPACN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCCc1ncc(CNc2ccc3c(c2)OC(F)(F)O3)s1
InChIInChI=1S/C13H12F2N2O2S/c1-2-12-17-7-9(20-12)6-16-8-3-4-10-11(5-8)19-13(14,15)18-10/h3-5,7,16H,2,6H2,1H3
InChIKeyZWFZBFKXPRRDEU-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.64
Rot. Bonds4

About N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine

N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 60982885) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID60982885
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCCc1ncc(CNc2ccc3c(c2)OC(F)(F)O3)s1
InChIInChI=1S/C13H12F2N2O2S/c1-2-12-17-7-9(20-12)6-16-8-3-4-10-11(5-8)19-13(14,15)18-10/h3-5,7,16H,2,6H2,1H3
InChIKeyZWFZBFKXPRRDEU-UHFFFAOYSA-N
XLogP3.64
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (CID 60982885) is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is CCc1ncc(CNc2ccc3c(c2)OC(F)(F)O3)s1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is ZWFZBFKXPRRDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-2-12-17-7-9(20-12)6-16-8-3-4-10-11(5-8)19-13(14,15)18-10/h3-5,7,16H,2,6H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 298.31 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 60982885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).