(E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one

C20H18ClN3O2S — CID 33363731

IUPAC(E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)C1CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C20H18ClN3O2S/c21-19-16(24-12-13-27-20(24)22-19)6-7-17(25)23-10-8-15(9-11-23)18(26)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11H2/b7-6+
InChIKeySGDGLEOZCCNMOT-VOTSOKGWSA-N
MW399.90 g/mol
LogP4.18
Rot. Bonds4

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

(E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one (PubChem CID 33363731) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is (E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
PubChem CID33363731
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name(E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
SMILESO=C(c1ccccc1)C1CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C20H18ClN3O2S/c21-19-16(24-12-13-27-20(24)22-19)6-7-17(25)23-10-8-15(9-11-23)18(26)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11H2/b7-6+
InChIKeySGDGLEOZCCNMOT-VOTSOKGWSA-N
XLogP4.18
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.18
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

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CID 39580904
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 60957370
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 33018549
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80703276
(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 41309388
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 52538217
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CID 37348679
1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 74871914
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(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-phenylprop-2-enamide
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CID 97305767

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one (CID 33363731) is (E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one is O=C(c1ccccc1)C1CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1.
What is the InChIKey of (E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one?
The InChIKey is SGDGLEOZCCNMOT-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-19-16(24-12-13-27-20(24)22-19)6-7-17(25)23-10-8-15(9-11-23)18(26)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11H2/b7-6+.
What are the key properties of (E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one?
(E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one has a molecular weight of 399.90 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 33363731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).