2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole

C17H18F3N3O2S — CID 118911101

IUPAC2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C17H18F3N3O2S/c1-11(12-2-3-13-14(8-12)25-10-24-13)22-4-6-23(7-5-22)16-21-15(9-26-16)17(18,19)20/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyHLNPVQMHASTTTF-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.77
Rot. Bonds3

About 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole

2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 118911101) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID118911101
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C17H18F3N3O2S/c1-11(12-2-3-13-14(8-12)25-10-24-13)22-4-6-23(7-5-22)16-21-15(9-26-16)17(18,19)20/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyHLNPVQMHASTTTF-UHFFFAOYSA-N
XLogP3.77
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 118911101) is 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole is CC(c1ccc2c(c1)OCO2)N1CCN(c2nc(C(F)(F)F)cs2)CC1.
What is the InChIKey of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is HLNPVQMHASTTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-11(12-2-3-13-14(8-12)25-10-24-13)22-4-6-23(7-5-22)16-21-15(9-26-16)17(18,19)20/h2-3,8-9,11H,4-7,10H2,1H3.
What are the key properties of 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 385.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 118911101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).