N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

C20H23FN4O2S+2 — CID 8719306

IUPACN-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2coc(-c3cccs3)n2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN4O2S/c21-15-3-5-16(6-4-15)22-19(26)13-25-9-7-24(8-10-25)12-17-14-27-20(23-17)18-2-1-11-28-18/h1-6,11,14H,7-10,12-13H2,(H,22,26)/p+2
InChIKeyGNMMXTLNNUATCS-UHFFFAOYSA-P
MW402.50 g/mol
LogP0.46
Rot. Bonds6

About N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8719306) has the molecular formula C20H23FN4O2S+2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8719306
Molecular FormulaC20H23FN4O2S+2
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC NameN-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2coc(-c3cccs3)n2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN4O2S/c21-15-3-5-16(6-4-15)22-19(26)13-25-9-7-24(8-10-25)12-17-14-27-20(23-17)18-2-1-11-28-18/h1-6,11,14H,7-10,12-13H2,(H,22,26)/p+2
InChIKeyGNMMXTLNNUATCS-UHFFFAOYSA-P
XLogP0.46
TPSA64.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8719306) is N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](Cc2coc(-c3cccs3)n2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is GNMMXTLNNUATCS-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H21FN4O2S/c21-15-3-5-16(6-4-15)22-19(26)13-25-9-7-24(8-10-25)12-17-14-27-20(23-17)18-2-1-11-28-18/h1-6,11,14H,7-10,12-13H2,(H,22,26)/p+2.
What are the key properties of N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 402.50 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8719306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).