2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C16H18N2O2S — CID 62078435

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3ccc4c(c3)OCCO4)sc21
InChIInChI=1S/C16H18N2O2S/c1-17-11-3-2-4-12-15(11)21-16(18-12)10-5-6-13-14(9-10)20-8-7-19-13/h5-6,9,11,17H,2-4,7-8H2,1H3
InChIKeyYXLHUOJPRDPIJN-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.18
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62078435) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62078435
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3ccc4c(c3)OCCO4)sc21
InChIInChI=1S/C16H18N2O2S/c1-17-11-3-2-4-12-15(11)21-16(18-12)10-5-6-13-14(9-10)20-8-7-19-13/h5-6,9,11,17H,2-4,7-8H2,1H3
InChIKeyYXLHUOJPRDPIJN-UHFFFAOYSA-N
XLogP3.18
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62078435) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(-c3ccc4c(c3)OCCO4)sc21.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is YXLHUOJPRDPIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-17-11-3-2-4-12-15(11)21-16(18-12)10-5-6-13-14(9-10)20-8-7-19-13/h5-6,9,11,17H,2-4,7-8H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 302.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62078435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).