[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone

C18H21BrN2O2S — CID 9100176

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C18H21BrN2O2S/c1-23-13-14-2-4-15(5-3-14)18(22)21-10-8-20(9-11-21)12-16-6-7-17(19)24-16/h2-7H,8-13H2,1H3
InChIKeyGYWKBYATUXZZJQ-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.62
Rot. Bonds5

About [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone (PubChem CID 9100176) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
PubChem CID9100176
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C18H21BrN2O2S/c1-23-13-14-2-4-15(5-3-14)18(22)21-10-8-20(9-11-21)12-16-6-7-17(19)24-16/h2-7H,8-13H2,1H3
InChIKeyGYWKBYATUXZZJQ-UHFFFAOYSA-N
XLogP3.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone with MolForge

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Related Compounds

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 8624033
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 8624049
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832810
[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]-(3-methylthiophen-2-yl)methanone
CID 51177009
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331
(4-chlorophenyl)-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]methanone
CID 84592898
2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 55361410
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 55359553
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
[4-(methoxymethyl)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 26109899

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone (CID 9100176) is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone is COCc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
The InChIKey is GYWKBYATUXZZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-23-13-14-2-4-15(5-3-14)18(22)21-10-8-20(9-11-21)12-16-6-7-17(19)24-16/h2-7H,8-13H2,1H3.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone?
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone has a molecular weight of 409.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 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]-[4-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 9100176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).