5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide

C20H22BrN3O5S — CID 55953824

IUPAC5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CNC(=O)c3ccc(Br)s3)CC2)c(OC)c1
InChIInChI=1S/C20H22BrN3O5S/c1-28-13-3-4-14(15(11-13)29-2)20(27)24-9-7-23(8-10-24)18(25)12-22-19(26)16-5-6-17(21)30-16/h3-6,11H,7-10,12H2,1-2H3,(H,22,26)
InChIKeyMEFYXIHPCNXWGT-UHFFFAOYSA-N
MW496.38 g/mol
LogP2.24
Rot. Bonds6

About 5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 55953824) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID55953824
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC Name5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CNC(=O)c3ccc(Br)s3)CC2)c(OC)c1
InChIInChI=1S/C20H22BrN3O5S/c1-28-13-3-4-14(15(11-13)29-2)20(27)24-9-7-23(8-10-24)18(25)12-22-19(26)16-5-6-17(21)30-16/h3-6,11H,7-10,12H2,1-2H3,(H,22,26)
InChIKeyMEFYXIHPCNXWGT-UHFFFAOYSA-N
XLogP2.24
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea
CID 55978483
(E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 55904703
4-(2,4-dimethoxybenzoyl)-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110812395
4-(2,4-dimethoxybenzoyl)-N-prop-2-ynylpiperazine-1-carboxamide
CID 51089081
(2S)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-methylbutan-1-one
CID 94636730
5-bromo-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 55833530
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
(2R)-2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119300869
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 59559647
1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60776287
N-[3-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 55903055

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide (CID 55953824) is 5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(C(=O)N2CCN(C(=O)CNC(=O)c3ccc(Br)s3)CC2)c(OC)c1.
What is the InChIKey of 5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is MEFYXIHPCNXWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-28-13-3-4-14(15(11-13)29-2)20(27)24-9-7-23(8-10-24)18(25)12-22-19(26)16-5-6-17(21)30-16/h3-6,11H,7-10,12H2,1-2H3,(H,22,26).
What are the key properties of 5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 496.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55953824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).