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

C18H24FN3O2S2 — CID 30868632

IUPAC4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H24FN3O2S2/c1-18(2,3)16-13-25-17(20-16)12-21-8-10-22(11-9-21)26(23,24)15-6-4-14(19)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeyVNQWWXAJTMXXOZ-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.09
Rot. Bonds4

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

4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 30868632) has the molecular formula C18H24FN3O2S2 and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
PubChem CID30868632
Molecular FormulaC18H24FN3O2S2
Molecular Weight397.54 g/mol
Exact Mass397.13
IUPAC Name4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H24FN3O2S2/c1-18(2,3)16-13-25-17(20-16)12-21-8-10-22(11-9-21)26(23,24)15-6-4-14(19)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeyVNQWWXAJTMXXOZ-UHFFFAOYSA-N
XLogP3.09
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (CID 30868632) is 4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is CC(C)(C)c1csc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is VNQWWXAJTMXXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2S2/c1-18(2,3)16-13-25-17(20-16)12-21-8-10-22(11-9-21)26(23,24)15-6-4-14(19)5-7-15/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 397.54 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 30868632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).