2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole

C18H24FN3S — CID 120768598

IUPAC2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)(C)c1nc(CN2CCNCC2c2cccc(F)c2)cs1
InChIInChI=1S/C18H24FN3S/c1-18(2,3)17-21-15(12-23-17)11-22-8-7-20-10-16(22)13-5-4-6-14(19)9-13/h4-6,9,12,16,20H,7-8,10-11H2,1-3H3
InChIKeyMTAGEPKJMUFDSH-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.73
Rot. Bonds3

About 2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole

2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 120768598) has the molecular formula C18H24FN3S and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID120768598
Molecular FormulaC18H24FN3S
Molecular Weight333.48 g/mol
Exact Mass333.17
IUPAC Name2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)(C)c1nc(CN2CCNCC2c2cccc(F)c2)cs1
InChIInChI=1S/C18H24FN3S/c1-18(2,3)17-21-15(12-23-17)11-22-8-7-20-10-16(22)13-5-4-6-14(19)9-13/h4-6,9,12,16,20H,7-8,10-11H2,1-3H3
InChIKeyMTAGEPKJMUFDSH-UHFFFAOYSA-N
XLogP3.73
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrochloride
CID 120768597
N-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methoxyethyl)acetamide
CID 120757037
2-(3-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperazine
CID 120756509
4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole
CID 120846511
3-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,2-oxazole
CID 120756803
4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-oxazole
CID 120756729
2-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)piperazine;hydrochloride
CID 120768605
4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-2-ethyl-1,3-thiazole;hydrochloride
CID 120780162
2-(3-fluorophenyl)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]piperazine;hydrochloride
CID 120768485
2-(3-fluorophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]piperazine
CID 120768574
2-(3-fluorophenyl)-1-[(6-methyl-3-pyridinyl)methyl]piperazine;hydrochloride
CID 120768387
2-(3-fluorophenyl)-1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]piperazine
CID 120756617

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole (CID 120768598) is 2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole is CC(C)(C)c1nc(CN2CCNCC2c2cccc(F)c2)cs1.
What is the InChIKey of 2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is MTAGEPKJMUFDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3S/c1-18(2,3)17-21-15(12-23-17)11-22-8-7-20-10-16(22)13-5-4-6-14(19)9-13/h4-6,9,12,16,20H,7-8,10-11H2,1-3H3.
What are the key properties of 2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 333.48 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 120768598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).