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

C14H16ClN3OS — CID 2348695

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C14H16ClN3OS/c1-10-4-6-17(7-5-10)12(19)3-2-11-13(15)16-14-18(11)8-9-20-14/h2-3,8-10H,4-7H2,1H3/b3-2+
InChIKeyXHWHMFCRDAOPDK-NSCUHMNNSA-N
MW309.82 g/mol
LogP3.32
Rot. Bonds2

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

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 2348695) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID2348695
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C14H16ClN3OS/c1-10-4-6-17(7-5-10)12(19)3-2-11-13(15)16-14-18(11)8-9-20-14/h2-3,8-10H,4-7H2,1H3/b3-2+
InChIKeyXHWHMFCRDAOPDK-NSCUHMNNSA-N
XLogP3.32
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (CID 2348695) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is CC1CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is XHWHMFCRDAOPDK-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-10-4-6-17(7-5-10)12(19)3-2-11-13(15)16-14-18(11)8-9-20-14/h2-3,8-10H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 309.82 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 2348695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).