N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C12H12N2O2S — CID 55249882

IUPACN-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESc1csc(CNc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C12H12N2O2S/c1-2-10-11(16-5-4-15-10)7-9(1)14-8-12-13-3-6-17-12/h1-3,6-7,14H,4-5,8H2
InChIKeyPEBOEZWLIMUQSQ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.53
Rot. Bonds3

About N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 55249882) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID55249882
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC NameN-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESc1csc(CNc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C12H12N2O2S/c1-2-10-11(16-5-4-15-10)7-9(1)14-8-12-13-3-6-17-12/h1-3,6-7,14H,4-5,8H2
InChIKeyPEBOEZWLIMUQSQ-UHFFFAOYSA-N
XLogP2.53
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.53
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-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 55249882) is N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is c1csc(CNc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is PEBOEZWLIMUQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-10-11(16-5-4-15-10)7-9(1)14-8-12-13-3-6-17-12/h1-3,6-7,14H,4-5,8H2.
What are the key properties of N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 248.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 55249882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).