(Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide

C21H24BrN5O3 — CID 144789218

IUPAC(Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide
SMILESC=C(O/C(Br)=C(\C)C(N)=O)C1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C21H24BrN5O3/c1-13-8-9-16(15(3)30-19(22)14(2)20(23)28)12-26(13)21(29)17-6-4-5-7-18(17)27-24-10-11-25-27/h4-7,10-11,13,16H,3,8-9,12H2,1-2H3,(H2,23,28)/b19-14+/t13-,16?/m1/s1
InChIKeyTXCHRDRLERHNJG-UIYMVDQDSA-N
MW474.36 g/mol
LogP3.15
Rot. Bonds6

About (Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide

(Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide (PubChem CID 144789218) has the molecular formula C21H24BrN5O3 and a molecular weight of 474.36 g/mol. Its IUPAC name is (Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide
PubChem CID144789218
Molecular FormulaC21H24BrN5O3
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC Name(Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide
SMILESC=C(O/C(Br)=C(\C)C(N)=O)C1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C21H24BrN5O3/c1-13-8-9-16(15(3)30-19(22)14(2)20(23)28)12-26(13)21(29)17-6-4-5-7-18(17)27-24-10-11-25-27/h4-7,10-11,13,16H,3,8-9,12H2,1-2H3,(H2,23,28)/b19-14+/t13-,16?/m1/s1
InChIKeyTXCHRDRLERHNJG-UIYMVDQDSA-N
XLogP3.15
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-1,2-diphenylethyl)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidine-3-carboxamide
CID 123862047
cyclopropyl-[3-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]-1,2-oxazol-5-yl]methanone
CID 121315954
[(2R,5R)-5-(2-bromo-3-methoxyphenoxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121267920
ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate
CID 145074285
(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 86729685
1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde
CID 145074287
[(2R,5R)-2-methyl-5-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134144793
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)tetrazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314107
[(2R,5R)-5-[(5-bromo-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71036863
ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate
CID 121314194
[5-[(4-cyclopropyloxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123930986
[2-(chloromethyl)-5-methylthiomorpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123952279

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide?
The IUPAC name of (Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide (CID 144789218) is (Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide.
What is the SMILES notation for (Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide?
The canonical SMILES for (Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide is C=C(O/C(Br)=C(\C)C(N)=O)C1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of (Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide?
The InChIKey is TXCHRDRLERHNJG-UIYMVDQDSA-N. The full InChI is InChI=1S/C21H24BrN5O3/c1-13-8-9-16(15(3)30-19(22)14(2)20(23)28)12-26(13)21(29)17-6-4-5-7-18(17)27-24-10-11-25-27/h4-7,10-11,13,16H,3,8-9,12H2,1-2H3,(H2,23,28)/b19-14+/t13-,16?/m1/s1.
What are the key properties of (Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide?
(Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide has a molecular weight of 474.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide is sourced from PubChem (CID 144789218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).