2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide

C19H26BrN3OS+2 — CID 9258930

IUPAC2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)C[NH+]2CC[NH+](Cc3ccc(Br)s3)CC2)c1
InChIInChI=1S/C19H24BrN3OS/c1-14-3-4-15(2)17(11-14)21-19(24)13-23-9-7-22(8-10-23)12-16-5-6-18(20)25-16/h3-6,11H,7-10,12-13H2,1-2H3,(H,21,24)/p+2
InChIKeyLWPGXYAJCWZNPH-UHFFFAOYSA-P
MW424.41 g/mol
LogP1.05
Rot. Bonds5

About 2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide

2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 9258930) has the molecular formula C19H26BrN3OS+2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide
PubChem CID9258930
Molecular FormulaC19H26BrN3OS+2
Molecular Weight424.41 g/mol
Exact Mass423.10
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)C[NH+]2CC[NH+](Cc3ccc(Br)s3)CC2)c1
InChIInChI=1S/C19H24BrN3OS/c1-14-3-4-15(2)17(11-14)21-19(24)13-23-9-7-22(8-10-23)12-16-5-6-18(20)25-16/h3-6,11H,7-10,12-13H2,1-2H3,(H,21,24)/p+2
InChIKeyLWPGXYAJCWZNPH-UHFFFAOYSA-P
XLogP1.05
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide with MolForge

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Related Compounds

N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257531
1-[2-(2,5-dimethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531065
(2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide
CID 26435325
N-(2,5-dimethylphenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 4746710
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
CID 6939403
N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744627
N-(2,5-dimethylphenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
CID 4742184
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide
CID 2409066
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8618061
N-(2-acetylphenyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9262263
2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8617987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide (CID 9258930) is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)C[NH+]2CC[NH+](Cc3ccc(Br)s3)CC2)c1.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is LWPGXYAJCWZNPH-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H24BrN3OS/c1-14-3-4-15(2)17(11-14)21-19(24)13-23-9-7-22(8-10-23)12-16-5-6-18(20)25-16/h3-6,11H,7-10,12-13H2,1-2H3,(H,21,24)/p+2.
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide?
2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 424.41 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 9258930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).