(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

C19H20ClN4OS+ — CID 9181253

IUPAC(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)nc2ccccn12)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C19H19ClN4OS/c20-19-16(24-7-2-1-3-17(24)21-19)4-5-18(25)23-10-8-22(9-11-23)13-15-6-12-26-14-15/h1-7,12,14H,8-11,13H2/p+1/b5-4+
InChIKeyHOFYJJYOZICFOE-SNAWJCMRSA-O
MW387.92 g/mol
LogP1.99
Rot. Bonds4

About (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (PubChem CID 9181253) has the molecular formula C19H20ClN4OS+ and a molecular weight of 387.92 g/mol. Its IUPAC name is (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
PubChem CID9181253
Molecular FormulaC19H20ClN4OS+
Molecular Weight387.92 g/mol
Exact Mass387.10
IUPAC Name(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)nc2ccccn12)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C19H19ClN4OS/c20-19-16(24-7-2-1-3-17(24)21-19)4-5-18(25)23-10-8-22(9-11-23)13-15-6-12-26-14-15/h1-7,12,14H,8-11,13H2/p+1/b5-4+
InChIKeyHOFYJJYOZICFOE-SNAWJCMRSA-O
XLogP1.99
TPSA42.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one (CID 9181253) is (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is O=C(/C=C/c1c(Cl)nc2ccccn12)N1CC[NH+](Cc2ccsc2)CC1.
What is the InChIKey of (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
The InChIKey is HOFYJJYOZICFOE-SNAWJCMRSA-O. The full InChI is InChI=1S/C19H19ClN4OS/c20-19-16(24-7-2-1-3-17(24)21-19)4-5-18(25)23-10-8-22(9-11-23)13-15-6-12-26-14-15/h1-7,12,14H,8-11,13H2/p+1/b5-4+.
What are the key properties of (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one?
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one has a molecular weight of 387.92 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9181253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).