N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine

C13H14N2O2S — CID 43670136

IUPACN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCc1nc(C(C)Nc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C13H14N2O2S/c1-8(11-6-18-9(2)15-11)14-10-3-4-12-13(5-10)17-7-16-12/h3-6,8,14H,7H2,1-2H3
InChIKeyWBPJVKHZLMLMSA-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.35
Rot. Bonds3

About N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine

N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 43670136) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID43670136
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCc1nc(C(C)Nc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C13H14N2O2S/c1-8(11-6-18-9(2)15-11)14-10-3-4-12-13(5-10)17-7-16-12/h3-6,8,14H,7H2,1-2H3
InChIKeyWBPJVKHZLMLMSA-UHFFFAOYSA-N
XLogP3.35
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.35
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-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine (CID 43670136) is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine is Cc1nc(C(C)Nc2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is WBPJVKHZLMLMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8(11-6-18-9(2)15-11)14-10-3-4-12-13(5-10)17-7-16-12/h3-6,8,14H,7H2,1-2H3.
What are the key properties of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine?
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 262.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43670136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).