5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole

C17H22FN3S — CID 120768704

IUPAC5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ncc(CN2CCNCC2c2cccc(F)c2)s1
InChIInChI=1S/C17H22FN3S/c1-12(2)17-20-9-15(22-17)11-21-7-6-19-10-16(21)13-4-3-5-14(18)8-13/h3-5,8-9,12,16,19H,6-7,10-11H2,1-2H3
InChIKeyXKESYJXVOGCBDD-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.55
Rot. Bonds4

About 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole

5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole (PubChem CID 120768704) has the molecular formula C17H22FN3S and a molecular weight of 319.45 g/mol. Its IUPAC name is 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole
PubChem CID120768704
Molecular FormulaC17H22FN3S
Molecular Weight319.45 g/mol
Exact Mass319.15
IUPAC Name5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ncc(CN2CCNCC2c2cccc(F)c2)s1
InChIInChI=1S/C17H22FN3S/c1-12(2)17-20-9-15(22-17)11-21-7-6-19-10-16(21)13-4-3-5-14(18)8-13/h3-5,8-9,12,16,19H,6-7,10-11H2,1-2H3
InChIKeyXKESYJXVOGCBDD-UHFFFAOYSA-N
XLogP3.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole
CID 120846511
2-(3-fluorophenyl)-1-[(6-methyl-3-pyridinyl)methyl]piperazine;hydrochloride
CID 120768387
2-(3-fluorophenyl)-1-[(1-propan-2-ylimidazol-2-yl)methyl]piperazine
CID 120756439
2-(3-fluorophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]piperazine
CID 120768574
3-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,2-oxazole
CID 120756803
2-(3-fluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperazine;hydrochloride
CID 120768669
2-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)piperazine;hydrochloride
CID 120768605
5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 120768428
4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride
CID 120757064
2-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 120768488
1-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2-(3-fluorophenyl)piperazine;hydrochloride
CID 120768691
3-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]quinoline;hydrochloride
CID 120768443

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole (CID 120768704) is 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole is CC(C)c1ncc(CN2CCNCC2c2cccc(F)c2)s1.
What is the InChIKey of 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole?
The InChIKey is XKESYJXVOGCBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3S/c1-12(2)17-20-9-15(22-17)11-21-7-6-19-10-16(21)13-4-3-5-14(18)8-13/h3-5,8-9,12,16,19H,6-7,10-11H2,1-2H3.
What are the key properties of 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole?
5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole has a molecular weight of 319.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 120768704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).