2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol

C15H18N2O4S — CID 91764125

IUPAC2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol
SMILESCOc1cc2c(cc1CN(CCO)Cc1nccs1)OCO2
InChIInChI=1S/C15H18N2O4S/c1-19-12-7-14-13(20-10-21-14)6-11(12)8-17(3-4-18)9-15-16-2-5-22-15/h2,5-7,18H,3-4,8-10H2,1H3
InChIKeyRMDYREPDROVBQV-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.87
Rot. Bonds7

About 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol

2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol (PubChem CID 91764125) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol
PubChem CID91764125
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol
SMILESCOc1cc2c(cc1CN(CCO)Cc1nccs1)OCO2
InChIInChI=1S/C15H18N2O4S/c1-19-12-7-14-13(20-10-21-14)6-11(12)8-17(3-4-18)9-15-16-2-5-22-15/h2,5-7,18H,3-4,8-10H2,1H3
InChIKeyRMDYREPDROVBQV-UHFFFAOYSA-N
XLogP1.87
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol?
The IUPAC name of 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol (CID 91764125) is 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol.
What is the SMILES notation for 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol?
The canonical SMILES for 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol is COc1cc2c(cc1CN(CCO)Cc1nccs1)OCO2.
What is the InChIKey of 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol?
The InChIKey is RMDYREPDROVBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-19-12-7-14-13(20-10-21-14)6-11(12)8-17(3-4-18)9-15-16-2-5-22-15/h2,5-7,18H,3-4,8-10H2,1H3.
What are the key properties of 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol?
2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol has a molecular weight of 322.39 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl-(1,3-thiazol-2-ylmethyl)amino]ethanol is sourced from PubChem (CID 91764125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).