N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C13H14N2O2S — CID 54868801

IUPACN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1ncc(CNc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C13H14N2O2S/c1-9-14-7-11(18-9)8-15-10-2-3-12-13(6-10)17-5-4-16-12/h2-3,6-7,15H,4-5,8H2,1H3
InChIKeyARHPRAFFSORZQW-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.83
Rot. Bonds3

About N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 54868801) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID54868801
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1ncc(CNc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C13H14N2O2S/c1-9-14-7-11(18-9)8-15-10-2-3-12-13(6-10)17-5-4-16-12/h2-3,6-7,15H,4-5,8H2,1H3
InChIKeyARHPRAFFSORZQW-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 54868801) is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1ncc(CNc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is ARHPRAFFSORZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-14-7-11(18-9)8-15-10-2-3-12-13(6-10)17-5-4-16-12/h2-3,6-7,15H,4-5,8H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 262.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 54868801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).