2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

C19H27BrN4O2S — CID 57442614

IUPAC2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2sccc2Br)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C19H27BrN4O2S/c20-16-4-13-27-18(16)19(26)24-7-5-21(6-8-24)14-17(25)23-11-9-22(10-12-23)15-2-1-3-15/h4,13,15H,1-3,5-12,14H2
InChIKeySCBXDOSOZXBKIO-UHFFFAOYSA-N
MW455.42 g/mol
LogP1.97
Rot. Bonds4

About 2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (PubChem CID 57442614) has the molecular formula C19H27BrN4O2S and a molecular weight of 455.42 g/mol. Its IUPAC name is 2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
PubChem CID57442614
Molecular FormulaC19H27BrN4O2S
Molecular Weight455.42 g/mol
Exact Mass454.10
IUPAC Name2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2sccc2Br)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C19H27BrN4O2S/c20-16-4-13-27-18(16)19(26)24-7-5-21(6-8-24)14-17(25)23-11-9-22(10-12-23)15-2-1-3-15/h4,13,15H,1-3,5-12,14H2
InChIKeySCBXDOSOZXBKIO-UHFFFAOYSA-N
XLogP1.97
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 58826275
2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442549
2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442537
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(5-ethylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 57442730
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 57442873
2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442566
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 57442705
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-ethylsulfanylbenzoyl)piperazin-1-yl]ethanone
CID 57442752
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 57442725
2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442950
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-fluoropyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 58826314
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4,5-dimethylfuran-2-carbonyl)piperazin-1-yl]ethanone
CID 57442857

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (CID 57442614) is 2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is O=C(CN1CCN(C(=O)c2sccc2Br)CC1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The InChIKey is SCBXDOSOZXBKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O2S/c20-16-4-13-27-18(16)19(26)24-7-5-21(6-8-24)14-17(25)23-11-9-22(10-12-23)15-2-1-3-15/h4,13,15H,1-3,5-12,14H2.
What are the key properties of 2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone has a molecular weight of 455.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57442614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).