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

C14H16F3N3O3S2 — CID 50840234

IUPAC3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESCc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C14H16F3N3O3S2/c1-9-12(25(21,22)20-5-3-19(2)4-6-20)8-11(24-9)10-7-13(23-18-10)14(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyORIRDNXSWFBXJB-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.67
Rot. Bonds3

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

3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 50840234) has the molecular formula C14H16F3N3O3S2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
PubChem CID50840234
Molecular FormulaC14H16F3N3O3S2
Molecular Weight395.43 g/mol
Exact Mass395.06
IUPAC Name3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESCc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C14H16F3N3O3S2/c1-9-12(25(21,22)20-5-3-19(2)4-6-20)8-11(24-9)10-7-13(23-18-10)14(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyORIRDNXSWFBXJB-UHFFFAOYSA-N
XLogP2.67
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
CID 46396367
3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 7222334
2-methyl-N-(3-methylbutyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50840224
3-[4-ethyl-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)-1,2-oxazole
CID 46396326
3-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 92707358
5-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822109
5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822010
2-methyl-4-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,3-thiazole
CID 50843856
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole
CID 53041516
4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-2-methyl-1,3-thiazole
CID 50844074

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (CID 50840234) is 3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is ORIRDNXSWFBXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3S2/c1-9-12(25(21,22)20-5-3-19(2)4-6-20)8-11(24-9)10-7-13(23-18-10)14(15,16)17/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole has a molecular weight of 395.43 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 50840234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).