N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

C22H25FN4OS+2 — CID 8618212

IUPACN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H23FN4OS/c23-18-8-6-17(7-9-18)22(19-4-3-15-29-19)25-21(28)16-26-11-13-27(14-12-26)20-5-1-2-10-24-20/h1-10,15,22H,11-14,16H2,(H,25,28)/p+2/t22-/m0/s1
InChIKeyXZNGLPWXYXIFNE-QFIPXVFZSA-P
MW412.53 g/mol
LogP1.31
Rot. Bonds6

About N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8618212) has the molecular formula C22H25FN4OS+2 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8618212
Molecular FormulaC22H25FN4OS+2
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC NameN-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H23FN4OS/c23-18-8-6-17(7-9-18)22(19-4-3-15-29-19)25-21(28)16-26-11-13-27(14-12-26)20-5-1-2-10-24-20/h1-10,15,22H,11-14,16H2,(H,25,28)/p+2/t22-/m0/s1
InChIKeyXZNGLPWXYXIFNE-QFIPXVFZSA-P
XLogP1.31
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8680042
1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-4-carboxamide
CID 8557506
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9035607
N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288366
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8834872
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8549244
N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7949059
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784
N-(2,3-dichlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7104210
N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40820713

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8618212) is N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is XZNGLPWXYXIFNE-QFIPXVFZSA-P. The full InChI is InChI=1S/C22H23FN4OS/c23-18-8-6-17(7-9-18)22(19-4-3-15-29-19)25-21(28)16-26-11-13-27(14-12-26)20-5-1-2-10-24-20/h1-10,15,22H,11-14,16H2,(H,25,28)/p+2/t22-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 412.53 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8618212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).