(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide

C22H25BrN2O2S — CID 33026329

IUPAC(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
SMILESCC(C)C(=O)N1CCC(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)s2)CC1
InChIInChI=1S/C22H25BrN2O2S/c1-15(2)22(27)25-13-11-18(12-14-25)24-21(26)10-8-19-7-9-20(28-19)16-3-5-17(23)6-4-16/h3-10,15,18H,11-14H2,1-2H3,(H,24,26)/b10-8+
InChIKeyQVRBJTNBXYUAOA-CSKARUKUSA-N
MW461.43 g/mol
LogP4.95
Rot. Bonds5

About (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide

(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide (PubChem CID 33026329) has the molecular formula C22H25BrN2O2S and a molecular weight of 461.43 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
PubChem CID33026329
Molecular FormulaC22H25BrN2O2S
Molecular Weight461.43 g/mol
Exact Mass460.08
IUPAC Name(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
SMILESCC(C)C(=O)N1CCC(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)s2)CC1
InChIInChI=1S/C22H25BrN2O2S/c1-15(2)22(27)25-13-11-18(12-14-25)24-21(26)10-8-19-7-9-20(28-19)16-3-5-17(23)6-4-16/h3-10,15,18H,11-14H2,1-2H3,(H,24,26)/b10-8+
InChIKeyQVRBJTNBXYUAOA-CSKARUKUSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 54.95
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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Related Compounds

4-bromo-N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidin-4-yl]benzamide
CID 1443832
N-[3-[(4-bromophenyl)methyl-methylamino]propyl]-5-phenylthiophene-2-carboxamide
CID 177645606
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 17535015
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]prop-2-enamide
CID 36408592
(E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 43011813
5-(4-bromophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 46467777
N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
CID 47548389
(E)-3-(5-bromothiophen-2-yl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]prop-2-enamide
CID 55699793
5-bromo-N-[1-(2-fluorobenzoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 55710739
1-[3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-N-pentylpiperidine-4-carboxamide
CID 55962797
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55965234
5-(4-bromophenyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 56217123

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide (CID 33026329) is (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide is CC(C)C(=O)N1CCC(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)s2)CC1.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide?
The InChIKey is QVRBJTNBXYUAOA-CSKARUKUSA-N. The full InChI is InChI=1S/C22H25BrN2O2S/c1-15(2)22(27)25-13-11-18(12-14-25)24-21(26)10-8-19-7-9-20(28-19)16-3-5-17(23)6-4-16/h3-10,15,18H,11-14H2,1-2H3,(H,24,26)/b10-8+.
What are the key properties of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide?
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide has a molecular weight of 461.43 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 33026329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).