4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine

C21H28N4O3S — CID 118911274

IUPAC4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(CN3CCOCC3)s2)CC1
InChIInChI=1S/C21H28N4O3S/c1-16(17-2-3-19-20(12-17)28-15-27-19)24-4-6-25(7-5-24)21-22-13-18(29-21)14-23-8-10-26-11-9-23/h2-3,12-13,16H,4-11,14-15H2,1H3
InChIKeyBOXBMTVMTIZTNU-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.59
Rot. Bonds5

About 4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine

4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine (PubChem CID 118911274) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine
PubChem CID118911274
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(CN3CCOCC3)s2)CC1
InChIInChI=1S/C21H28N4O3S/c1-16(17-2-3-19-20(12-17)28-15-27-19)24-4-6-25(7-5-24)21-22-13-18(29-21)14-23-8-10-26-11-9-23/h2-3,12-13,16H,4-11,14-15H2,1H3
InChIKeyBOXBMTVMTIZTNU-UHFFFAOYSA-N
XLogP2.59
TPSA50.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine?
The IUPAC name of 4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine (CID 118911274) is 4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine.
What is the SMILES notation for 4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine?
The canonical SMILES for 4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine is CC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(CN3CCOCC3)s2)CC1.
What is the InChIKey of 4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine?
The InChIKey is BOXBMTVMTIZTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-16(17-2-3-19-20(12-17)28-15-27-19)24-4-6-25(7-5-24)21-22-13-18(29-21)14-23-8-10-26-11-9-23/h2-3,12-13,16H,4-11,14-15H2,1H3.
What are the key properties of 4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine?
4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine has a molecular weight of 416.55 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]morpholine is sourced from PubChem (CID 118911274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).