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

C25H26N4O3S — CID 46879681

IUPAC4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine
SMILESc1ccc2c(c1)CC(c1nc3c(OCCN4CCOCC4)cc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C25H26N4O3S/c1-2-4-21-17(3-1)11-19(16-32-21)25-28-24-22(31-10-7-29-5-8-30-9-6-29)12-18(13-23(24)33-25)20-14-26-27-15-20/h1-4,12-15,19H,5-11,16H2,(H,26,27)
InChIKeyBPGCQVBRATWPPS-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.12
Rot. Bonds6

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

4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine (PubChem CID 46879681) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine
PubChem CID46879681
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine
SMILESc1ccc2c(c1)CC(c1nc3c(OCCN4CCOCC4)cc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C25H26N4O3S/c1-2-4-21-17(3-1)11-19(16-32-21)25-28-24-22(31-10-7-29-5-8-30-9-6-29)12-18(13-23(24)33-25)20-14-26-27-15-20/h1-4,12-15,19H,5-11,16H2,(H,26,27)
InChIKeyBPGCQVBRATWPPS-UHFFFAOYSA-N
XLogP4.12
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine?
The IUPAC name of 4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine (CID 46879681) is 4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine is c1ccc2c(c1)CC(c1nc3c(OCCN4CCOCC4)cc(-c4cn[nH]c4)cc3s1)CO2.
What is the InChIKey of 4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine?
The InChIKey is BPGCQVBRATWPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-2-4-21-17(3-1)11-19(16-32-21)25-28-24-22(31-10-7-29-5-8-30-9-6-29)12-18(13-23(24)33-25)20-14-26-27-15-20/h1-4,12-15,19H,5-11,16H2,(H,26,27).
What are the key properties of 4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine?
4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine has a molecular weight of 462.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]ethyl]morpholine is sourced from PubChem (CID 46879681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).