[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea

C15H24BrN4O2S+ — CID 9184645

IUPAC[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)N1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C15H23BrN4O2S/c1-10(2)13(18-15(17)22)14(21)20-7-5-19(6-8-20)9-11-3-4-12(16)23-11/h3-4,10,13H,5-9H2,1-2H3,(H3,17,18,22)/p+1/t13-/m0/s1
InChIKeyFRYKFOGVGXNJHC-ZDUSSCGKSA-O
MW404.35 g/mol
LogP0.43
Rot. Bonds5

About [(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea

[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 9184645) has the molecular formula C15H24BrN4O2S+ and a molecular weight of 404.35 g/mol. Its IUPAC name is [(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea
PubChem CID9184645
Molecular FormulaC15H24BrN4O2S+
Molecular Weight404.35 g/mol
Exact Mass403.08
IUPAC Name[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)[C@H](NC(N)=O)C(=O)N1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C15H23BrN4O2S/c1-10(2)13(18-15(17)22)14(21)20-7-5-19(6-8-20)9-11-3-4-12(16)23-11/h3-4,10,13H,5-9H2,1-2H3,(H3,17,18,22)/p+1/t13-/m0/s1
InChIKeyFRYKFOGVGXNJHC-ZDUSSCGKSA-O
XLogP0.43
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
N-[(2R)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9100137
N-[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9100133
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258870
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9472163
N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 9226653
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8618061
N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]-2-phenylacetamide
CID 9181064
[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone
CID 8624052
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9183315
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9041454

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea (CID 9184645) is [(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea is CC(C)[C@H](NC(N)=O)C(=O)N1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of [(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is FRYKFOGVGXNJHC-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H23BrN4O2S/c1-10(2)13(18-15(17)22)14(21)20-7-5-19(6-8-20)9-11-3-4-12(16)23-11/h3-4,10,13H,5-9H2,1-2H3,(H3,17,18,22)/p+1/t13-/m0/s1.
What are the key properties of [(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 404.35 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 9184645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).