2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole

C13H19BrN4OS+2 — CID 8617987

IUPAC2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(C[NH+]2CC[NH+](Cc3ccc(Br)s3)CC2)o1
InChIInChI=1S/C13H17BrN4OS/c1-10-15-16-13(19-10)9-18-6-4-17(5-7-18)8-11-2-3-12(14)20-11/h2-3H,4-9H2,1H3/p+2
InChIKeyCWAWCJNQSAOJEM-UHFFFAOYSA-P
MW359.29 g/mol
LogP-0.31
Rot. Bonds4

About 2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole

2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 8617987) has the molecular formula C13H19BrN4OS+2 and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID8617987
Molecular FormulaC13H19BrN4OS+2
Molecular Weight359.29 g/mol
Exact Mass358.05
IUPAC Name2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(C[NH+]2CC[NH+](Cc3ccc(Br)s3)CC2)o1
InChIInChI=1S/C13H17BrN4OS/c1-10-15-16-13(19-10)9-18-6-4-17(5-7-18)8-11-2-3-12(14)20-11/h2-3H,4-9H2,1H3/p+2
InChIKeyCWAWCJNQSAOJEM-UHFFFAOYSA-P
XLogP-0.31
TPSA47.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole with MolForge

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
CID 6939403
2-(5-bromothiophen-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 106047099
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8693606
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258870
[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine
CID 8007592
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 9258930
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6937329
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8618061
2-methyl-5-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8686777
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 5-bromothiophene-2-carboxylate
CID 18085468
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (CID 8617987) is 2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(C[NH+]2CC[NH+](Cc3ccc(Br)s3)CC2)o1.
What is the InChIKey of 2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is CWAWCJNQSAOJEM-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H17BrN4OS/c1-10-15-16-13(19-10)9-18-6-4-17(5-7-18)8-11-2-3-12(14)20-11/h2-3H,4-9H2,1H3/p+2.
What are the key properties of 2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 359.29 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 8617987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).