[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate

C18H18BrN3O4S — CID 27263141

IUPAC[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(Br)s1
InChIInChI=1S/C18H18BrN3O4S/c19-15-7-6-14(27-15)17(24)26-12-16(23)21-8-10-22(11-9-21)18(25)20-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,20,25)
InChIKeyCEZRZGCDXGRBBX-UHFFFAOYSA-N
MW452.33 g/mol
LogP3.04
Rot. Bonds4

About [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate

[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate (PubChem CID 27263141) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate
PubChem CID27263141
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(Br)s1
InChIInChI=1S/C18H18BrN3O4S/c19-15-7-6-14(27-15)17(24)26-12-16(23)21-8-10-22(11-9-21)18(25)20-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,20,25)
InChIKeyCEZRZGCDXGRBBX-UHFFFAOYSA-N
XLogP3.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-methylpyrazine-2-carboxylate
CID 27212790
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 33065558
cis-[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 27213504
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 55443494
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 39413564
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522768
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 27728272
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 31803292
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 2-methoxypyridine-3-carboxylate
CID 38702786
[2-[4-[2-(5-methylthiophene-2-carbonyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502753
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 27271014
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 2-(2-methoxyphenoxy)acetate
CID 27237321

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate (CID 27263141) is [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate is O=C(OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(Br)s1.
What is the InChIKey of [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate?
The InChIKey is CEZRZGCDXGRBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c19-15-7-6-14(27-15)17(24)26-12-16(23)21-8-10-22(11-9-21)18(25)20-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,20,25).
What are the key properties of [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate?
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate has a molecular weight of 452.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 27263141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).