3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole

C16H20F3N5OS — CID 163356745

IUPAC3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCSc1nc(N2CCN(Cc3c(C)noc3C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N5OS/c1-10-12(11(2)25-22-10)9-23-4-6-24(7-5-23)14-8-13(16(17,18)19)20-15(21-14)26-3/h8H,4-7,9H2,1-3H3
InChIKeyDBDHJYODFIHWTP-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.14
Rot. Bonds4

About 3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole

3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 163356745) has the molecular formula C16H20F3N5OS and a molecular weight of 387.43 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID163356745
Molecular FormulaC16H20F3N5OS
Molecular Weight387.43 g/mol
Exact Mass387.13
IUPAC Name3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCSc1nc(N2CCN(Cc3c(C)noc3C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N5OS/c1-10-12(11(2)25-22-10)9-23-4-6-24(7-5-23)14-8-13(16(17,18)19)20-15(21-14)26-3/h8H,4-7,9H2,1-3H3
InChIKeyDBDHJYODFIHWTP-UHFFFAOYSA-N
XLogP3.14
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole with MolForge

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Related Compounds

4-[[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 133367967
2-methyl-3-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 155941925
4-[[4-(4-tert-butyl-1,3-oxazol-2-yl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 154786519
3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 133277799
N-(cyclopropylmethyl)-6-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pyrimidin-4-amine
CID 122156220
4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
CID 171337761
4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine
CID 163354158
4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 49429606
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 136519023
4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 49429611
4-[[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 155980598
4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 39975553

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole (CID 163356745) is 3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole is CSc1nc(N2CCN(Cc3c(C)noc3C)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is DBDHJYODFIHWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5OS/c1-10-12(11(2)25-22-10)9-23-4-6-24(7-5-23)14-8-13(16(17,18)19)20-15(21-14)26-3/h8H,4-7,9H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 387.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 163356745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).