(E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide

C19H18BrFN2O2S — CID 55699793

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NC1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H18BrFN2O2S/c20-17-7-5-14(26-17)6-8-18(24)22-13-9-11-23(12-10-13)19(25)15-3-1-2-4-16(15)21/h1-8,13H,9-12H2,(H,22,24)/b8-6+
InChIKeyBOCYJGAJWDDXMB-SOFGYWHQSA-N
MW437.33 g/mol
LogP4.08
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide (PubChem CID 55699793) has the molecular formula C19H18BrFN2O2S and a molecular weight of 437.33 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide
PubChem CID55699793
Molecular FormulaC19H18BrFN2O2S
Molecular Weight437.33 g/mol
Exact Mass436.03
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NC1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H18BrFN2O2S/c20-17-7-5-14(26-17)6-8-18(24)22-13-9-11-23(12-10-13)19(25)15-3-1-2-4-16(15)21/h1-8,13H,9-12H2,(H,22,24)/b8-6+
InChIKeyBOCYJGAJWDDXMB-SOFGYWHQSA-N
XLogP4.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide (CID 55699793) is (E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)NC1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide?
The InChIKey is BOCYJGAJWDDXMB-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H18BrFN2O2S/c20-17-7-5-14(26-17)6-8-18(24)22-13-9-11-23(12-10-13)19(25)15-3-1-2-4-16(15)21/h1-8,13H,9-12H2,(H,22,24)/b8-6+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide has a molecular weight of 437.33 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 55699793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).