(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

C20H23ClN2O3S — CID 56532896

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCCC(c3nccs3)C2)cc(Cl)c1OC
InChIInChI=1S/C20H23ClN2O3S/c1-3-26-17-12-14(11-16(21)19(17)25-2)6-7-18(24)23-9-4-5-15(13-23)20-22-8-10-27-20/h6-8,10-12,15H,3-5,9,13H2,1-2H3/b7-6+
InChIKeyMBHSDRTZWXGILR-VOTSOKGWSA-N
MW406.94 g/mol
LogP4.62
Rot. Bonds6

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 56532896) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID56532896
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCCC(c3nccs3)C2)cc(Cl)c1OC
InChIInChI=1S/C20H23ClN2O3S/c1-3-26-17-12-14(11-16(21)19(17)25-2)6-7-18(24)23-9-4-5-15(13-23)20-22-8-10-27-20/h6-8,10-12,15H,3-5,9,13H2,1-2H3/b7-6+
InChIKeyMBHSDRTZWXGILR-VOTSOKGWSA-N
XLogP4.62
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 56532896) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is CCOc1cc(/C=C/C(=O)N2CCCC(c3nccs3)C2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MBHSDRTZWXGILR-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-3-26-17-12-14(11-16(21)19(17)25-2)6-7-18(24)23-9-4-5-15(13-23)20-22-8-10-27-20/h6-8,10-12,15H,3-5,9,13H2,1-2H3/b7-6+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 406.94 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56532896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).