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

C13H22BrN3OS+2 — CID 8618061

IUPAC(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H20BrN3OS/c1-10(13(18)15-2)17-7-5-16(6-8-17)9-11-3-4-12(14)19-11/h3-4,10H,5-9H2,1-2H3,(H,15,18)/p+2/t10-/m1/s1
InChIKeyHKHKTPTYUFONQQ-SNVBAGLBSA-P
MW348.31 g/mol
LogP-1.07
Rot. Bonds4

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

(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide (PubChem CID 8618061) has the molecular formula C13H22BrN3OS+2 and a molecular weight of 348.31 g/mol. Its IUPAC name is (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
PubChem CID8618061
Molecular FormulaC13H22BrN3OS+2
Molecular Weight348.31 g/mol
Exact Mass347.07
IUPAC Name(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H20BrN3OS/c1-10(13(18)15-2)17-7-5-16(6-8-17)9-11-3-4-12(14)19-11/h3-4,10H,5-9H2,1-2H3,(H,15,18)/p+2/t10-/m1/s1
InChIKeyHKHKTPTYUFONQQ-SNVBAGLBSA-P
XLogP-1.07
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
CID 8618234
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258870
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9357362
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348840
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8693351
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
CID 6939403
[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9184645
(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8861755
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 9261886
2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 9258930
(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9300435

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide (CID 8618061) is (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide is CNC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
The InChIKey is HKHKTPTYUFONQQ-SNVBAGLBSA-P. The full InChI is InChI=1S/C13H20BrN3OS/c1-10(13(18)15-2)17-7-5-16(6-8-17)9-11-3-4-12(14)19-11/h3-4,10H,5-9H2,1-2H3,(H,15,18)/p+2/t10-/m1/s1.
What are the key properties of (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide?
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide has a molecular weight of 348.31 g/mol, XLogP of -1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide is sourced from PubChem (CID 8618061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).