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

C14H24BrN3OS+2 — CID 8618135

IUPAC(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H22BrN3OS/c1-3-16-14(19)11(2)18-8-6-17(7-9-18)10-12-4-5-13(15)20-12/h4-5,11H,3,6-10H2,1-2H3,(H,16,19)/p+2/t11-/m1/s1
InChIKeyVRLJSPWBZYNMSD-LLVKDONJSA-P
MW362.34 g/mol
LogP-0.68
Rot. Bonds5

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

(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide (PubChem CID 8618135) has the molecular formula C14H24BrN3OS+2 and a molecular weight of 362.34 g/mol. Its IUPAC name is (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide
PubChem CID8618135
Molecular FormulaC14H24BrN3OS+2
Molecular Weight362.34 g/mol
Exact Mass361.08
IUPAC Name(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H22BrN3OS/c1-3-16-14(19)11(2)18-8-6-17(7-9-18)10-12-4-5-13(15)20-12/h4-5,11H,3,6-10H2,1-2H3,(H,16,19)/p+2/t11-/m1/s1
InChIKeyVRLJSPWBZYNMSD-LLVKDONJSA-P
XLogP-0.68
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide?
The IUPAC name of (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide (CID 8618135) is (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide.
What is the SMILES notation for (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide?
The canonical SMILES for (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide is CCNC(=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-ethylpropanamide?
The InChIKey is VRLJSPWBZYNMSD-LLVKDONJSA-P. The full InChI is InChI=1S/C14H22BrN3OS/c1-3-16-14(19)11(2)18-8-6-17(7-9-18)10-12-4-5-13(15)20-12/h4-5,11H,3,6-10H2,1-2H3,(H,16,19)/p+2/t11-/m1/s1.
What are the key properties of (2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide?
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-ethylpropanamide has a molecular weight of 362.34 g/mol, XLogP of -0.68, 5 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-ethylpropanamide is sourced from PubChem (CID 8618135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).