4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride

C12H13ClN2O2S — CID 138115520

IUPAC4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride
SMILESCNc1nc(C2COc3ccccc3O2)cs1.Cl
InChIInChI=1S/C12H12N2O2S.ClH/c1-13-12-14-8(7-17-12)11-6-15-9-4-2-3-5-10(9)16-11;/h2-5,7,11H,6H2,1H3,(H,13,14);1H
InChIKeyVQWQIHFKZZXRMG-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.12
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride

4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride (PubChem CID 138115520) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride
PubChem CID138115520
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride
SMILESCNc1nc(C2COc3ccccc3O2)cs1.Cl
InChIInChI=1S/C12H12N2O2S.ClH/c1-13-12-14-8(7-17-12)11-6-15-9-4-2-3-5-10(9)16-11;/h2-5,7,11H,6H2,1H3,(H,13,14);1H
InChIKeyVQWQIHFKZZXRMG-UHFFFAOYSA-N
XLogP3.12
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride (CID 138115520) is 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride is CNc1nc(C2COc3ccccc3O2)cs1.Cl.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is VQWQIHFKZZXRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S.ClH/c1-13-12-14-8(7-17-12)11-6-15-9-4-2-3-5-10(9)16-11;/h2-5,7,11H,6H2,1H3,(H,13,14);1H.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride?
4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 284.77 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 138115520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).