5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole

C18H20N3O3S2+ — CID 8686853

IUPAC5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole
SMILESO=S(=O)(c1cccs1)N1CC[NH+](Cc2cc(-c3ccccc3)on2)CC1
InChIInChI=1S/C18H19N3O3S2/c22-26(23,18-7-4-12-25-18)21-10-8-20(9-11-21)14-16-13-17(24-19-16)15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2/p+1
InChIKeyLGPXFXNXZUFPSH-UHFFFAOYSA-O
MW390.51 g/mol
LogP1.49
Rot. Bonds5

About 5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole

5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole (PubChem CID 8686853) has the molecular formula C18H20N3O3S2+ and a molecular weight of 390.51 g/mol. Its IUPAC name is 5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole
PubChem CID8686853
Molecular FormulaC18H20N3O3S2+
Molecular Weight390.51 g/mol
Exact Mass390.09
IUPAC Name5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole
SMILESO=S(=O)(c1cccs1)N1CC[NH+](Cc2cc(-c3ccccc3)on2)CC1
InChIInChI=1S/C18H19N3O3S2/c22-26(23,18-7-4-12-25-18)21-10-8-20(9-11-21)14-16-13-17(24-19-16)15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2/p+1
InChIKeyLGPXFXNXZUFPSH-UHFFFAOYSA-O
XLogP1.49
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-thiophen-3-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
CID 8687190
7-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8745200
1-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
CID 7029027
2-methyl-5-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8686777
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
(2R)-1-morpholin-4-ium-4-yl-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol
CID 9449991
1-thiophen-2-ylsulfonylpiperidine
CID 765823
7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 2495784
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928
1-[2-(2-fluorophenyl)sulfanylethyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
CID 8553395
N-[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8686905

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole?
The IUPAC name of 5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole (CID 8686853) is 5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole?
The canonical SMILES for 5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole is O=S(=O)(c1cccs1)N1CC[NH+](Cc2cc(-c3ccccc3)on2)CC1.
What is the InChIKey of 5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole?
The InChIKey is LGPXFXNXZUFPSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O3S2/c22-26(23,18-7-4-12-25-18)21-10-8-20(9-11-21)14-16-13-17(24-19-16)15-5-2-1-3-6-15/h1-7,12-13H,8-11,14H2/p+1.
What are the key properties of 5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole?
5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole has a molecular weight of 390.51 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 8686853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).