(E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide

C13H15BrN2O2S — CID 96565317

IUPAC(E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide
SMILESCN1C[C@H](NC(=O)/C=C/c2cc(Br)cs2)CCC1=O
InChIInChI=1S/C13H15BrN2O2S/c1-16-7-10(2-5-13(16)18)15-12(17)4-3-11-6-9(14)8-19-11/h3-4,6,8,10H,2,5,7H2,1H3,(H,15,17)/b4-3+/t10-/m1/s1
InChIKeySIUWKNAYAYTARM-HMDXOVGESA-N
MW343.25 g/mol
LogP2.26
Rot. Bonds3

About (E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide

(E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide (PubChem CID 96565317) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide
PubChem CID96565317
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide
SMILESCN1C[C@H](NC(=O)/C=C/c2cc(Br)cs2)CCC1=O
InChIInChI=1S/C13H15BrN2O2S/c1-16-7-10(2-5-13(16)18)15-12(17)4-3-11-6-9(14)8-19-11/h3-4,6,8,10H,2,5,7H2,1H3,(H,15,17)/b4-3+/t10-/m1/s1
InChIKeySIUWKNAYAYTARM-HMDXOVGESA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.26
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-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide (CID 96565317) is (E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide is CN1C[C@H](NC(=O)/C=C/c2cc(Br)cs2)CCC1=O.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide?
The InChIKey is SIUWKNAYAYTARM-HMDXOVGESA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-16-7-10(2-5-13(16)18)15-12(17)4-3-11-6-9(14)8-19-11/h3-4,6,8,10H,2,5,7H2,1H3,(H,15,17)/b4-3+/t10-/m1/s1.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide?
(E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide has a molecular weight of 343.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 96565317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).