2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine

C22H22N4O3S — CID 70908897

IUPAC2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine
SMILESCOc1ccc2c(c1)CC(c1nc3c(OCCN)cc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C22H22N4O3S/c1-27-17-2-3-18-14(7-17)6-15(12-29-18)22-26-21-19(28-5-4-23)8-13(9-20(21)30-22)16-10-24-25-11-16/h2-3,7-11,15H,4-6,12,23H2,1H3,(H,24,25)
InChIKeyPDIYNJQKGPJAEP-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.75
Rot. Bonds6

About 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine

2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine (PubChem CID 70908897) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine.

Molecular Properties

Compound Name2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine
PubChem CID70908897
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine
SMILESCOc1ccc2c(c1)CC(c1nc3c(OCCN)cc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C22H22N4O3S/c1-27-17-2-3-18-14(7-17)6-15(12-29-18)22-26-21-19(28-5-4-23)8-13(9-20(21)30-22)16-10-24-25-11-16/h2-3,7-11,15H,4-6,12,23H2,1H3,(H,24,25)
InChIKeyPDIYNJQKGPJAEP-UHFFFAOYSA-N
XLogP3.75
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine?
The IUPAC name of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine (CID 70908897) is 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine.
What is the SMILES notation for 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine?
The canonical SMILES for 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine is COc1ccc2c(c1)CC(c1nc3c(OCCN)cc(-c4cn[nH]c4)cc3s1)CO2.
What is the InChIKey of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine?
The InChIKey is PDIYNJQKGPJAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-27-17-2-3-18-14(7-17)6-15(12-29-18)22-26-21-19(28-5-4-23)8-13(9-20(21)30-22)16-10-24-25-11-16/h2-3,7-11,15H,4-6,12,23H2,1H3,(H,24,25).
What are the key properties of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine?
2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine has a molecular weight of 422.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethanamine is sourced from PubChem (CID 70908897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).