2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide

C21H28FN3O2S+2 — CID 9436485

IUPAC2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C21H26FN3O2S/c1-27-19-8-7-17(22)13-16(19)14-24-9-11-25(12-10-24)15-21(26)23-18-5-3-4-6-20(18)28-2/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,26)/p+2
InChIKeyIYODQWAOSMDMEZ-UHFFFAOYSA-P
MW405.54 g/mol
LogP0.48
Rot. Bonds7

About 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide

2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 9436485) has the molecular formula C21H28FN3O2S+2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID9436485
Molecular FormulaC21H28FN3O2S+2
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Name2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C21H26FN3O2S/c1-27-19-8-7-17(22)13-16(19)14-24-9-11-25(12-10-24)15-21(26)23-18-5-3-4-6-20(18)28-2/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,26)/p+2
InChIKeyIYODQWAOSMDMEZ-UHFFFAOYSA-P
XLogP0.48
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8721068
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183
N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997041
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylbutyl]acetamide
CID 8749915
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8795376
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9436247
N-(2-fluoro-4-methylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997285
N-(2-methoxyphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127591
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9436301
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8972445
methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8972318
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide (CID 9436485) is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide is COc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)Nc2ccccc2SC)CC1.
What is the InChIKey of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is IYODQWAOSMDMEZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26FN3O2S/c1-27-19-8-7-17(22)13-16(19)14-24-9-11-25(12-10-24)15-21(26)23-18-5-3-4-6-20(18)28-2/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,26)/p+2.
What are the key properties of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 405.54 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 9436485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).