(E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one

C19H16BrFN4OS — CID 56535574

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C19H16BrFN4OS/c20-14-4-5-15(21)13(12-14)3-6-17(26)24-8-10-25(11-9-24)19-23-16-2-1-7-22-18(16)27-19/h1-7,12H,8-11H2/b6-3+
InChIKeyZIXOZEMFCXRNJN-ZZXKWVIFSA-N
MW447.33 g/mol
LogP3.95
Rot. Bonds3

About (E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 56535574) has the molecular formula C19H16BrFN4OS and a molecular weight of 447.33 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID56535574
Molecular FormulaC19H16BrFN4OS
Molecular Weight447.33 g/mol
Exact Mass446.02
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C19H16BrFN4OS/c20-14-4-5-15(21)13(12-14)3-6-17(26)24-8-10-25(11-9-24)19-23-16-2-1-7-22-18(16)27-19/h1-7,12H,8-11H2/b6-3+
InChIKeyZIXOZEMFCXRNJN-ZZXKWVIFSA-N
XLogP3.95
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-methylphenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 56579427
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26365764
2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone
CID 56535635
4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 56535583
(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 56579428
3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126790019
cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 53084442
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 55440994
1-(4-chlorophenyl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 56579280
(E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 56551464
N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111755
3-(4-chlorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 56535604

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 56535574) is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(Br)ccc1F)N1CCN(c2nc3cccnc3s2)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZIXOZEMFCXRNJN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H16BrFN4OS/c20-14-4-5-15(21)13(12-14)3-6-17(26)24-8-10-25(11-9-24)19-23-16-2-1-7-22-18(16)27-19/h1-7,12H,8-11H2/b6-3+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 447.33 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56535574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).