3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide

C12H13BrN2O2S — CID 76944857

IUPAC3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)s1)NC1CCC(=O)NC1
InChIInChI=1S/C12H13BrN2O2S/c13-10-4-2-9(18-10)3-6-12(17)15-8-1-5-11(16)14-7-8/h2-4,6,8H,1,5,7H2,(H,14,16)(H,15,17)
InChIKeyHQRKNOAXJQWILT-UHFFFAOYSA-N
MW329.22 g/mol
LogP1.92
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide

3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide (PubChem CID 76944857) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide
PubChem CID76944857
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)s1)NC1CCC(=O)NC1
InChIInChI=1S/C12H13BrN2O2S/c13-10-4-2-9(18-10)3-6-12(17)15-8-1-5-11(16)14-7-8/h2-4,6,8H,1,5,7H2,(H,14,16)(H,15,17)
InChIKeyHQRKNOAXJQWILT-UHFFFAOYSA-N
XLogP1.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 51.92
H-Bond Donors ≤ 52
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 3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide (CID 76944857) is 3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide is O=C(C=Cc1ccc(Br)s1)NC1CCC(=O)NC1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide?
The InChIKey is HQRKNOAXJQWILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c13-10-4-2-9(18-10)3-6-12(17)15-8-1-5-11(16)14-7-8/h2-4,6,8H,1,5,7H2,(H,14,16)(H,15,17).
What are the key properties of 3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide?
3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide has a molecular weight of 329.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-(6-oxopiperidin-3-yl)prop-2-enamide is sourced from PubChem (CID 76944857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).