N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide

C20H27FN4O2S+2 — CID 8711246

IUPACN-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)c1cccs1
InChIInChI=1S/C20H25FN4O2S/c1-15(18-6-3-11-28-18)22-19(26)13-24-7-9-25(10-8-24)14-20(27)23-17-5-2-4-16(21)12-17/h2-6,11-12,15H,7-10,13-14H2,1H3,(H,22,26)(H,23,27)/p+2/t15-/m0/s1
InChIKeyIIKCPGWBDKRENU-HNNXBMFYSA-P
MW406.53 g/mol
LogP-0.51
Rot. Bonds7

About N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8711246) has the molecular formula C20H27FN4O2S+2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8711246
Molecular FormulaC20H27FN4O2S+2
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC NameN-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)c1cccs1
InChIInChI=1S/C20H25FN4O2S/c1-15(18-6-3-11-28-18)22-19(26)13-24-7-9-25(10-8-24)14-20(27)23-17-5-2-4-16(21)12-17/h2-6,11-12,15H,7-10,13-14H2,1H3,(H,22,26)(H,23,27)/p+2/t15-/m0/s1
InChIKeyIIKCPGWBDKRENU-HNNXBMFYSA-P
XLogP-0.51
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]amino]acetamide
CID 9250544
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9044697
2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711156
N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9044717
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9433590
3-fluoro-N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 7742328
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711088
2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8720454
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8847189

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8711246) is N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide is C[C@H](NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)c1cccs1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is IIKCPGWBDKRENU-HNNXBMFYSA-P. The full InChI is InChI=1S/C20H25FN4O2S/c1-15(18-6-3-11-28-18)22-19(26)13-24-7-9-25(10-8-24)14-20(27)23-17-5-2-4-16(21)12-17/h2-6,11-12,15H,7-10,13-14H2,1H3,(H,22,26)(H,23,27)/p+2/t15-/m0/s1.
What are the key properties of N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 406.53 g/mol, XLogP of -0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8711246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).