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

C16H16BrIN2OS — CID 55359553

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H16BrIN2OS/c17-15-6-5-12(22-15)11-19-7-9-20(10-8-19)16(21)13-3-1-2-4-14(13)18/h1-6H,7-11H2
InChIKeyNHKXRKFIXWADQV-UHFFFAOYSA-N
MW491.19 g/mol
LogP4.07
Rot. Bonds3

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

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone (PubChem CID 55359553) has the molecular formula C16H16BrIN2OS and a molecular weight of 491.19 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
PubChem CID55359553
Molecular FormulaC16H16BrIN2OS
Molecular Weight491.19 g/mol
Exact Mass489.92
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H16BrIN2OS/c17-15-6-5-12(22-15)11-19-7-9-20(10-8-19)16(21)13-3-1-2-4-14(13)18/h1-6H,7-11H2
InChIKeyNHKXRKFIXWADQV-UHFFFAOYSA-N
XLogP4.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.19
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-chloro-2-fluorophenyl)methanone
CID 55415388
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 51177001
[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]-(4-chlorophenyl)methanone
CID 8624033
(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832810
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 18114925
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 9184656
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566
[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]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55635346
(2-iodophenyl)-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]methanone
CID 44582810

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone (CID 55359553) is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone is O=C(c1ccccc1I)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone?
The InChIKey is NHKXRKFIXWADQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrIN2OS/c17-15-6-5-12(22-15)11-19-7-9-20(10-8-19)16(21)13-3-1-2-4-14(13)18/h1-6H,7-11H2.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone?
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone has a molecular weight of 491.19 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone is sourced from PubChem (CID 55359553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).