5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one

C21H25BrN2O2S — CID 55975598

IUPAC5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCCCc3ccc(Br)cc3)CC2)s1
InChIInChI=1S/C21H25BrN2O2S/c1-16-6-11-19(27-16)21(26)24-14-12-23(13-15-24)20(25)5-3-2-4-17-7-9-18(22)10-8-17/h6-11H,2-5,12-15H2,1H3
InChIKeyVCSDDFJOXXUSCL-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.52
Rot. Bonds6

About 5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one

5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one (PubChem CID 55975598) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one
PubChem CID55975598
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCCCc3ccc(Br)cc3)CC2)s1
InChIInChI=1S/C21H25BrN2O2S/c1-16-6-11-19(27-16)21(26)24-14-12-23(13-15-24)20(25)5-3-2-4-17-7-9-18(22)10-8-17/h6-11H,2-5,12-15H2,1H3
InChIKeyVCSDDFJOXXUSCL-UHFFFAOYSA-N
XLogP4.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]octan-1-one
CID 60551588
4-[3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
CID 120549555
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 155937619
5-(4-bromophenyl)-1-(4-cyclopentylpiperazin-1-yl)pentan-1-one
CID 55761211
5-(4-bromophenyl)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]pentan-1-one
CID 55761330
5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60508436
4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one
CID 19772140
[4-(aminomethyl)phenyl]-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119301454
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110805994
(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124700041

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one (CID 55975598) is 5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one is Cc1ccc(C(=O)N2CCN(C(=O)CCCCc3ccc(Br)cc3)CC2)s1.
What is the InChIKey of 5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one?
The InChIKey is VCSDDFJOXXUSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-16-6-11-19(27-16)21(26)24-14-12-23(13-15-24)20(25)5-3-2-4-17-7-9-18(22)10-8-17/h6-11H,2-5,12-15H2,1H3.
What are the key properties of 5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one?
5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one has a molecular weight of 449.41 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 55975598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).