2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole

C21H27F3N4S — CID 58430646

IUPAC2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole
SMILESCC1(N2CCCCC2)CCN(c2nnc(-c3cccc(CC(F)(F)F)c3)s2)CC1
InChIInChI=1S/C21H27F3N4S/c1-20(28-10-3-2-4-11-28)8-12-27(13-9-20)19-26-25-18(29-19)17-7-5-6-16(14-17)15-21(22,23)24/h5-7,14H,2-4,8-13,15H2,1H3
InChIKeyDQLCYSVXHWQLHW-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.15
Rot. Bonds4

About 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole

2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole (PubChem CID 58430646) has the molecular formula C21H27F3N4S and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole
PubChem CID58430646
Molecular FormulaC21H27F3N4S
Molecular Weight424.54 g/mol
Exact Mass424.19
IUPAC Name2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole
SMILESCC1(N2CCCCC2)CCN(c2nnc(-c3cccc(CC(F)(F)F)c3)s2)CC1
InChIInChI=1S/C21H27F3N4S/c1-20(28-10-3-2-4-11-28)8-12-27(13-9-20)19-26-25-18(29-19)17-7-5-6-16(14-17)15-21(22,23)24/h5-7,14H,2-4,8-13,15H2,1H3
InChIKeyDQLCYSVXHWQLHW-UHFFFAOYSA-N
XLogP5.15
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole (CID 58430646) is 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole is CC1(N2CCCCC2)CCN(c2nnc(-c3cccc(CC(F)(F)F)c3)s2)CC1.
What is the InChIKey of 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is DQLCYSVXHWQLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4S/c1-20(28-10-3-2-4-11-28)8-12-27(13-9-20)19-26-25-18(29-19)17-7-5-6-16(14-17)15-21(22,23)24/h5-7,14H,2-4,8-13,15H2,1H3.
What are the key properties of 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole?
2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 424.54 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 58430646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).