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

C14H16N2O2S — CID 60727721

IUPACN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCc1nc(CNc2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C14H16N2O2S/c1-2-14-16-11(9-19-14)8-15-10-3-4-12-13(7-10)18-6-5-17-12/h3-4,7,9,15H,2,5-6,8H2,1H3
InChIKeyBYQMFVHLDVMOCF-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.09
Rot. Bonds4

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

N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 60727721) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID60727721
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCc1nc(CNc2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C14H16N2O2S/c1-2-14-16-11(9-19-14)8-15-10-3-4-12-13(7-10)18-6-5-17-12/h3-4,7,9,15H,2,5-6,8H2,1H3
InChIKeyBYQMFVHLDVMOCF-UHFFFAOYSA-N
XLogP3.09
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.09
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-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 60727721) is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CCc1nc(CNc2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is BYQMFVHLDVMOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-14-16-11(9-19-14)8-15-10-3-4-12-13(7-10)18-6-5-17-12/h3-4,7,9,15H,2,5-6,8H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 276.36 g/mol, XLogP of 3.09, 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-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 60727721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).