3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole

C14H17F3N6OS — CID 154882638

IUPAC3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)n1
InChIInChI=1S/C14H17F3N6OS/c1-9-18-10(14(15,16)17)7-12(19-9)22-3-5-23(6-4-22)13-20-11(8-24-2)21-25-13/h7H,3-6,8H2,1-2H3
InChIKeyAJFIIOXLQJOWLV-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.13
Rot. Bonds4

About 3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole

3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 154882638) has the molecular formula C14H17F3N6OS and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID154882638
Molecular FormulaC14H17F3N6OS
Molecular Weight374.39 g/mol
Exact Mass374.11
IUPAC Name3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)n1
InChIInChI=1S/C14H17F3N6OS/c1-9-18-10(14(15,16)17)7-12(19-9)22-3-5-23(6-4-22)13-20-11(8-24-2)21-25-13/h7H,3-6,8H2,1-2H3
InChIKeyAJFIIOXLQJOWLV-UHFFFAOYSA-N
XLogP2.13
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(methoxymethyl)-5-(4-methylpiperazin-1-yl)-1,2,4-thiadiazole
CID 175647986
5-[4-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 154828957
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 133352350
2-methyl-4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
CID 166606228
3-(methoxymethyl)-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 171335535
3-(methoxymethyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133352235
3-(methoxymethyl)-5-[4-(2-methylimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-1,2,4-thiadiazole
CID 163344412
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pyrimidine
CID 155976481
5-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 133348216
5-[4-(2-chlorophenyl)piperazin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
CID 133352086
5-[4-(6-tert-butyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole
CID 154582485
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-(methoxymethyl)-1,2,4-thiadiazol-5-amine
CID 133336157

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole (CID 154882638) is 3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole is COCc1nsc(N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)n1.
What is the InChIKey of 3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is AJFIIOXLQJOWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6OS/c1-9-18-10(14(15,16)17)7-12(19-9)22-3-5-23(6-4-22)13-20-11(8-24-2)21-25-13/h7H,3-6,8H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole?
3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 374.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 154882638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).