4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide

C21H27FN3O2S+ — CID 9472163

IUPAC4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C21H26FN3O2S/c1-15(2)19(23-20(26)16-5-7-17(22)8-6-16)21(27)25-11-9-24(10-12-25)14-18-4-3-13-28-18/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,23,26)/p+1/t19-/m0/s1
InChIKeyLMJFJJHSRJDTBR-IBGZPJMESA-O
MW404.53 g/mol
LogP1.57
Rot. Bonds6

About 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide

4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide (PubChem CID 9472163) has the molecular formula C21H27FN3O2S+ and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
PubChem CID9472163
Molecular FormulaC21H27FN3O2S+
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C21H26FN3O2S/c1-15(2)19(23-20(26)16-5-7-17(22)8-6-16)21(27)25-11-9-24(10-12-25)14-18-4-3-13-28-18/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,23,26)/p+1/t19-/m0/s1
InChIKeyLMJFJJHSRJDTBR-IBGZPJMESA-O
XLogP1.57
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 9226653
4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 38735611
N-[1-[ethyl(thiophen-2-ylmethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 134014402
4-fluoro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-2-yl]benzamide
CID 51289845
4-fluoro-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide
CID 9051637
4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9226221
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251061
4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 9162523
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55495370
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-N-methylpiperidine-4-carboxamide
CID 55520284

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide (CID 9472163) is 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CC[NH+](Cc2cccs2)CC1.
What is the InChIKey of 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide?
The InChIKey is LMJFJJHSRJDTBR-IBGZPJMESA-O. The full InChI is InChI=1S/C21H26FN3O2S/c1-15(2)19(23-20(26)16-5-7-17(22)8-6-16)21(27)25-11-9-24(10-12-25)14-18-4-3-13-28-18/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,23,26)/p+1/t19-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide?
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide has a molecular weight of 404.53 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 9472163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).