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

C18H16N2O2S — CID 4965920

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1
InChIInChI=1S/C18H16N2O2S/c1-12-3-2-4-14(9-12)19-18-20-15(11-23-18)13-5-6-16-17(10-13)22-8-7-21-16/h2-6,9-11H,7-8H2,1H3,(H,19,20)
InChIKeyLUYTZNCBPXVSHS-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.63
Rot. Bonds3

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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 4965920) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
PubChem CID4965920
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1
InChIInChI=1S/C18H16N2O2S/c1-12-3-2-4-14(9-12)19-18-20-15(11-23-18)13-5-6-16-17(10-13)22-8-7-21-16/h2-6,9-11H,7-8H2,1H3,(H,19,20)
InChIKeyLUYTZNCBPXVSHS-UHFFFAOYSA-N
XLogP4.63
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.63
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-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine (CID 4965920) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine is Cc1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is LUYTZNCBPXVSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-3-2-4-14(9-12)19-18-20-15(11-23-18)13-5-6-16-17(10-13)22-8-7-21-16/h2-6,9-11H,7-8H2,1H3,(H,19,20).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 324.41 g/mol, XLogP of 4.63, 3 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-6-yl)-N-(3-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 4965920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).