[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H24F3N3OS — CID 30860421

IUPAC[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(C)c1csc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C20H24F3N3OS/c1-19(2,3)16-13-28-17(24-16)12-25-7-9-26(10-8-25)18(27)14-5-4-6-15(11-14)20(21,22)23/h4-6,11,13H,7-10,12H2,1-3H3
InChIKeyVJOBRDXWYGNODU-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.42
Rot. Bonds3

About [4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 30860421) has the molecular formula C20H24F3N3OS and a molecular weight of 411.49 g/mol. Its IUPAC name is [4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID30860421
Molecular FormulaC20H24F3N3OS
Molecular Weight411.49 g/mol
Exact Mass411.16
IUPAC Name[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(C)c1csc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C20H24F3N3OS/c1-19(2,3)16-13-28-17(24-16)12-25-7-9-26(10-8-25)18(27)14-5-4-6-15(11-14)20(21,22)23/h4-6,11,13H,7-10,12H2,1-3H3
InChIKeyVJOBRDXWYGNODU-UHFFFAOYSA-N
XLogP4.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 30860421) is [4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CC(C)(C)c1csc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of [4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is VJOBRDXWYGNODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3OS/c1-19(2,3)16-13-28-17(24-16)12-25-7-9-26(10-8-25)18(27)14-5-4-6-15(11-14)20(21,22)23/h4-6,11,13H,7-10,12H2,1-3H3.
What are the key properties of [4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 411.49 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 30860421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).