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

C14H22BrN3O3S+2 — CID 8618234

IUPACmethyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H20BrN3O3S/c1-10(13(19)16-14(20)21-2)18-7-5-17(6-8-18)9-11-3-4-12(15)22-11/h3-4,10H,5-9H2,1-2H3,(H,16,19,20)/p+2/t10-/m0/s1
InChIKeyYERCWMKLZJRSSX-JTQLQIEISA-P
MW392.32 g/mol
LogP-0.93
Rot. Bonds4

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

methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate (PubChem CID 8618234) has the molecular formula C14H22BrN3O3S+2 and a molecular weight of 392.32 g/mol. Its IUPAC name is methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
PubChem CID8618234
Molecular FormulaC14H22BrN3O3S+2
Molecular Weight392.32 g/mol
Exact Mass391.06
IUPAC Namemethyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H20BrN3O3S/c1-10(13(19)16-14(20)21-2)18-7-5-17(6-8-18)9-11-3-4-12(15)22-11/h3-4,10H,5-9H2,1-2H3,(H,16,19,20)/p+2/t10-/m0/s1
InChIKeyYERCWMKLZJRSSX-JTQLQIEISA-P
XLogP-0.93
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate 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
(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
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
CID 6939403
methyl N-[(2R)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
CID 8790786
[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9184645
(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 9130658
2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 9258930
methyl N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 47407367
(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9300435
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 methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate (CID 8618234) is methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate is COC(=O)NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate?
The InChIKey is YERCWMKLZJRSSX-JTQLQIEISA-P. The full InChI is InChI=1S/C14H20BrN3O3S/c1-10(13(19)16-14(20)21-2)18-7-5-17(6-8-18)9-11-3-4-12(15)22-11/h3-4,10H,5-9H2,1-2H3,(H,16,19,20)/p+2/t10-/m0/s1.
What are the key properties of methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate?
methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate has a molecular weight of 392.32 g/mol, XLogP of -0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate is sourced from PubChem (CID 8618234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).