(E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one

C21H26FN3OS — CID 78881361

IUPAC(E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)cs1
InChIInChI=1S/C21H26FN3OS/c1-21(2,3)20-23-18(15-27-20)14-24-9-11-25(12-10-24)19(26)8-7-16-5-4-6-17(22)13-16/h4-8,13,15H,9-12,14H2,1-3H3/b8-7+
InChIKeyUKANWBZDJBTQGF-BQYQJAHWSA-N
MW387.52 g/mol
LogP3.94
Rot. Bonds4

About (E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one

(E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 78881361) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 g/mol. Its IUPAC name is (E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
PubChem CID78881361
Molecular FormulaC21H26FN3OS
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC Name(E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)cs1
InChIInChI=1S/C21H26FN3OS/c1-21(2,3)20-23-18(15-27-20)14-24-9-11-25(12-10-24)19(26)8-7-16-5-4-6-17(22)13-16/h4-8,13,15H,9-12,14H2,1-3H3/b8-7+
InChIKeyUKANWBZDJBTQGF-BQYQJAHWSA-N
XLogP3.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 60578284
(E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 34976061
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 78902937
(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608
(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8623792
(E)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 39730721
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-cyclopropylethanone
CID 166185003
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 78902945
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95752516
3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119857685

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one is CC(C)(C)c1nc(CN2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)cs1.
What is the InChIKey of (E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is UKANWBZDJBTQGF-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H26FN3OS/c1-21(2,3)20-23-18(15-27-20)14-24-9-11-25(12-10-24)19(26)8-7-16-5-4-6-17(22)13-16/h4-8,13,15H,9-12,14H2,1-3H3/b8-7+.
What are the key properties of (E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 387.52 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 78881361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).