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

C23H27N4OS+ — CID 3314654

IUPACN-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
SMILESCCc1cc(C[NH+]2CCN(c3ccccn3)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+1
InChIKeyKCGVBUXJQOASJO-UHFFFAOYSA-O
MW407.56 g/mol
LogP2.86
Rot. Bonds6

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

N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide (PubChem CID 3314654) has the molecular formula C23H27N4OS+ and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
PubChem CID3314654
Molecular FormulaC23H27N4OS+
Molecular Weight407.56 g/mol
Exact Mass407.19
IUPAC NameN-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
SMILESCCc1cc(C[NH+]2CCN(c3ccccn3)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+1
InChIKeyKCGVBUXJQOASJO-UHFFFAOYSA-O
XLogP2.86
TPSA49.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 6972774
N-[4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 3320526
N-[5-ethyl-3-[(R)-(4-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 2062560
N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide
CID 93064791
5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363067
N-[3-[(4-benzylpiperazine-1,4-diium-1-yl)-(2-fluorophenyl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 3461767
N-[5-ethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]benzamide
CID 35140651
N-[(2S,3S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 7613198
N-[3-[(R)-(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 42504511
3-methoxy-2-(4-pyridin-2-ylpiperazin-1-yl)propanoic acid
CID 103224487
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
N-[4-(dimethylamino)phenyl]-2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 5014296

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide (CID 3314654) is N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide is CCc1cc(C[NH+]2CCN(c3ccccn3)CC2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
The InChIKey is KCGVBUXJQOASJO-UHFFFAOYSA-O. 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+1.
What are the key properties of N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide?
N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide has a molecular weight of 407.56 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 3314654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).