[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone

C17H19BrN2O2S — CID 51177001

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)c(O)c1
InChIInChI=1S/C17H19BrN2O2S/c1-12-2-4-14(15(21)10-12)17(22)20-8-6-19(7-9-20)11-13-3-5-16(18)23-13/h2-5,10,21H,6-9,11H2,1H3
InChIKeyLOJGMPLIDXGBAX-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.48
Rot. Bonds3

About [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone (PubChem CID 51177001) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
PubChem CID51177001
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)c(O)c1
InChIInChI=1S/C17H19BrN2O2S/c1-12-2-4-14(15(21)10-12)17(22)20-8-6-19(7-9-20)11-13-3-5-16(18)23-13/h2-5,10,21H,6-9,11H2,1H3
InChIKeyLOJGMPLIDXGBAX-UHFFFAOYSA-N
XLogP3.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 78808845
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-chloro-2-fluorophenyl)methanone
CID 55415388
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 55359553
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51177009
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone
CID 55628706
[4-(cyclopropylmethyl)piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 61062640
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 8624033
1-[(5-bromothiophen-2-yl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1376197
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55635346
(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832810
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone (CID 51177001) is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)c(O)c1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The InChIKey is LOJGMPLIDXGBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c1-12-2-4-14(15(21)10-12)17(22)20-8-6-19(7-9-20)11-13-3-5-16(18)23-13/h2-5,10,21H,6-9,11H2,1H3.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone has a molecular weight of 395.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 51177001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).