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

C20H26FN3OS2 — CID 78902937

IUPAC1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CSc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C20H26FN3OS2/c1-20(2,3)19-22-16(13-27-19)12-23-8-10-24(11-9-23)18(25)14-26-17-6-4-15(21)5-7-17/h4-7,13H,8-12,14H2,1-3H3
InChIKeyKHVOFHBPUCTUBB-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.02
Rot. Bonds5

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

1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone (PubChem CID 78902937) has the molecular formula C20H26FN3OS2 and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
PubChem CID78902937
Molecular FormulaC20H26FN3OS2
Molecular Weight407.58 g/mol
Exact Mass407.15
IUPAC Name1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)CSc3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C20H26FN3OS2/c1-20(2,3)19-22-16(13-27-19)12-23-8-10-24(11-9-23)18(25)14-26-17-6-4-15(21)5-7-17/h4-7,13H,8-12,14H2,1-3H3
InChIKeyKHVOFHBPUCTUBB-UHFFFAOYSA-N
XLogP4.02
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 78902945
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-cyclopropylethanone
CID 166185003
3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982492
3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857685
4-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857693
(E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 78881361
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119857669
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 87019031
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664
4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol
CID 110931935
5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one
CID 110281020

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone (CID 78902937) is 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone is CC(C)(C)c1nc(CN2CCN(C(=O)CSc3ccc(F)cc3)CC2)cs1.
What is the InChIKey of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The InChIKey is KHVOFHBPUCTUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3OS2/c1-20(2,3)19-22-16(13-27-19)12-23-8-10-24(11-9-23)18(25)14-26-17-6-4-15(21)5-7-17/h4-7,13H,8-12,14H2,1-3H3.
What are the key properties of 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone has a molecular weight of 407.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 78902937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).