(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone

C13H19BrN2OS — CID 62778193

IUPAC(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H19BrN2OS/c1-3-10(2)15-6-8-16(9-7-15)13(17)11-4-5-12(14)18-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyBBYDCOSMJURURX-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.07
Rot. Bonds3

About (5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone

(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone (PubChem CID 62778193) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
PubChem CID62778193
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H19BrN2OS/c1-3-10(2)15-6-8-16(9-7-15)13(17)11-4-5-12(14)18-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyBBYDCOSMJURURX-UHFFFAOYSA-N
XLogP3.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 62774039
2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279010
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 106839488
(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid
CID 2880105
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
CID 119520055
1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110805994
1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60776287
(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107729738
methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate
CID 61075431
(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028586
(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028580
(4-butan-2-ylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 113072939

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone (CID 62778193) is (5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone is CCC(C)N1CCN(C(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of (5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The InChIKey is BBYDCOSMJURURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-3-10(2)15-6-8-16(9-7-15)13(17)11-4-5-12(14)18-11/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of (5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone?
(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone has a molecular weight of 331.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 62778193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).