3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid

C12H14Br2N2O3S — CID 107949003

IUPAC3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H14Br2N2O3S/c13-9-7-8(11(14)20-9)12(19)16-5-3-15(4-6-16)2-1-10(17)18/h7H,1-6H2,(H,17,18)
InChIKeyTYHNCXFGMXPLDP-UHFFFAOYSA-N
MW426.13 g/mol
LogP2.51
Rot. Bonds4

About 3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid

3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 107949003) has the molecular formula C12H14Br2N2O3S and a molecular weight of 426.13 g/mol. Its IUPAC name is 3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID107949003
Molecular FormulaC12H14Br2N2O3S
Molecular Weight426.13 g/mol
Exact Mass423.91
IUPAC Name3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H14Br2N2O3S/c13-9-7-8(11(14)20-9)12(19)16-5-3-15(4-6-16)2-1-10(17)18/h7H,1-6H2,(H,17,18)
InChIKeyTYHNCXFGMXPLDP-UHFFFAOYSA-N
XLogP2.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.13
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107962375
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021796
3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 107949209
(2,5-dibromothiophen-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 113237342
3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid
CID 107702412
1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 113354342
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43521993
3-[4-(thiadiazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 43522672
(2,5-dibromothiophen-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562967
3-[4-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]piperazin-1-yl]propanoic acid
CID 61205805
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid (CID 107949003) is 3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)c2cc(Br)sc2Br)CC1.
What is the InChIKey of 3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is TYHNCXFGMXPLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O3S/c13-9-7-8(11(14)20-9)12(19)16-5-3-15(4-6-16)2-1-10(17)18/h7H,1-6H2,(H,17,18).
What are the key properties of 3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid?
3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 426.13 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 107949003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).