(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide

C12H20BrN3OS+2 — CID 9258870

IUPAC(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(N)=O)[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C12H18BrN3OS/c1-9(12(14)17)16-6-4-15(5-7-16)8-10-2-3-11(13)18-10/h2-3,9H,4-8H2,1H3,(H2,14,17)/p+2/t9-/m0/s1
InChIKeyMQYIJXALYGMWEI-VIFPVBQESA-P
MW334.28 g/mol
LogP-1.33
Rot. Bonds4

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

(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9258870) has the molecular formula C12H20BrN3OS+2 and a molecular weight of 334.28 g/mol. Its IUPAC name is (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9258870
Molecular FormulaC12H20BrN3OS+2
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC Name(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(N)=O)[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C12H18BrN3OS/c1-9(12(14)17)16-6-4-15(5-7-16)8-10-2-3-11(13)18-10/h2-3,9H,4-8H2,1H3,(H2,14,17)/p+2/t9-/m0/s1
InChIKeyMQYIJXALYGMWEI-VIFPVBQESA-P
XLogP-1.33
TPSA51.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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Related Compounds

(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8618061
methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
CID 8618234
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9357362
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
CID 6939403
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9184645
[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine
CID 8007592
2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8617987
(2R)-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9047105
(2R)-2-[(5-bromothiophen-2-yl)methylsulfonyl]propanamide
CID 94216030
2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 9258930
3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899923

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9258870) is (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide is C[C@@H](C(N)=O)[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is MQYIJXALYGMWEI-VIFPVBQESA-P. The full InChI is InChI=1S/C12H18BrN3OS/c1-9(12(14)17)16-6-4-15(5-7-16)8-10-2-3-11(13)18-10/h2-3,9H,4-8H2,1H3,(H2,14,17)/p+2/t9-/m0/s1.
What are the key properties of (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 334.28 g/mol, XLogP of -1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9258870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).