3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole

C13H15F3N3O3S2+ — CID 7222334

IUPAC3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1
InChIInChI=1S/C13H14F3N3O3S2/c1-18-4-6-19(7-5-18)24(20,21)12-3-2-10(23-12)9-8-11(22-17-9)13(14,15)16/h2-3,8H,4-7H2,1H3/p+1
InChIKeyXPFLWRGGOSKSLI-UHFFFAOYSA-O
MW382.41 g/mol
LogP0.94
Rot. Bonds3

About 3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole

3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 7222334) has the molecular formula C13H15F3N3O3S2+ and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
PubChem CID7222334
Molecular FormulaC13H15F3N3O3S2+
Molecular Weight382.41 g/mol
Exact Mass382.05
IUPAC Name3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1
InChIInChI=1S/C13H14F3N3O3S2/c1-18-4-6-19(7-5-18)24(20,21)12-3-2-10(23-12)9-8-11(22-17-9)13(14,15)16/h2-3,8H,4-7H2,1H3/p+1
InChIKeyXPFLWRGGOSKSLI-UHFFFAOYSA-O
XLogP0.94
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonyl-1,3-thiazolidine-2-carboxylate
CID 2742796
3-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 92707358
3-(5-methyl-4-piperidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1,2-oxazole
CID 50840250
4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylmorpholine
CID 50840251
3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 50840234
N-butyl-N-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20935943
5-(5-piperidin-1-ylsulfonylthiophen-2-yl)-3-(trifluoromethyl)-1,2-oxazole
CID 45106725
N-(3-methoxypropyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20935956
N-[(3-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20936017
1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
CID 46396367
N-(2-methoxy-5-methylphenyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20935961
trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 67524712

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (CID 7222334) is 3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is C[NH+]1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1.
What is the InChIKey of 3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is XPFLWRGGOSKSLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14F3N3O3S2/c1-18-4-6-19(7-5-18)24(20,21)12-3-2-10(23-12)9-8-11(22-17-9)13(14,15)16/h2-3,8H,4-7H2,1H3/p+1.
What are the key properties of 3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole has a molecular weight of 382.41 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 7222334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).