(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C20H21FN4O3S2 — CID 24559695

IUPAC(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cn2c(/C=C/C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)c(C)nc2s1
InChIInChI=1S/C20H21FN4O3S2/c1-14-13-25-17(15(2)22-20(25)29-14)7-8-19(26)23-9-11-24(12-10-23)30(27,28)18-6-4-3-5-16(18)21/h3-8,13H,9-12H2,1-2H3/b8-7+
InChIKeyZPXFZUOJFCKWII-BQYQJAHWSA-N
MW448.55 g/mol
LogP2.70
Rot. Bonds4

About (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 24559695) has the molecular formula C20H21FN4O3S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID24559695
Molecular FormulaC20H21FN4O3S2
Molecular Weight448.55 g/mol
Exact Mass448.10
IUPAC Name(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cn2c(/C=C/C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)c(C)nc2s1
InChIInChI=1S/C20H21FN4O3S2/c1-14-13-25-17(15(2)22-20(25)29-14)7-8-19(26)23-9-11-24(12-10-23)30(27,28)18-6-4-3-5-16(18)21/h3-8,13H,9-12H2,1-2H3/b8-7+
InChIKeyZPXFZUOJFCKWII-BQYQJAHWSA-N
XLogP2.70
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 6214204
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 37348679
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8925260
(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6214197
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 4807256
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6214196
ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 41499226
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 9086285
(E)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 60592003
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
(E)-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 26757311
6-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 20901033

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 24559695) is (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1cn2c(/C=C/C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)c(C)nc2s1.
What is the InChIKey of (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZPXFZUOJFCKWII-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21FN4O3S2/c1-14-13-25-17(15(2)22-20(25)29-14)7-8-19(26)23-9-11-24(12-10-23)30(27,28)18-6-4-3-5-16(18)21/h3-8,13H,9-12H2,1-2H3/b8-7+.
What are the key properties of (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 448.55 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 24559695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).