N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide

C23H28N4OS+2 — CID 6972774

IUPACN-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
SMILESCCc1cc(C[NH+]2CCN(c3cccc[nH+]3)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C23H26N4OS/c1-2-20-16-19(23(29-20)25-22(28)18-8-4-3-5-9-18)17-26-12-14-27(15-13-26)21-10-6-7-11-24-21/h3-11,16H,2,12-15,17H2,1H3,(H,25,28)/p+2
InChIKeyKCGVBUXJQOASJO-UHFFFAOYSA-P
MW408.57 g/mol
LogP2.28
Rot. Bonds6

About N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide

N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide (PubChem CID 6972774) has the molecular formula C23H28N4OS+2 and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
PubChem CID6972774
Molecular FormulaC23H28N4OS+2
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC NameN-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
SMILESCCc1cc(C[NH+]2CCN(c3cccc[nH+]3)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C23H26N4OS/c1-2-20-16-19(23(29-20)25-22(28)18-8-4-3-5-9-18)17-26-12-14-27(15-13-26)21-10-6-7-11-24-21/h3-11,16H,2,12-15,17H2,1H3,(H,25,28)/p+2
InChIKeyKCGVBUXJQOASJO-UHFFFAOYSA-P
XLogP2.28
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 3314654
N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide
CID 8546858
N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 2062560
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 9254393
3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 9035532
ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 7441459
N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8616442
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 8546254
N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 3461767
[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone
CID 7150272
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide (CID 6972774) is N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide is CCc1cc(C[NH+]2CCN(c3cccc[nH+]3)CC2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
The InChIKey is KCGVBUXJQOASJO-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H26N4OS/c1-2-20-16-19(23(29-20)25-22(28)18-8-4-3-5-9-18)17-26-12-14-27(15-13-26)21-10-6-7-11-24-21/h3-11,16H,2,12-15,17H2,1H3,(H,25,28)/p+2.
What are the key properties of N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide has a molecular weight of 408.57 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 6972774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).