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

C20H25F3N4S — CID 58430480

IUPAC2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESCC1(N2CCCCC2)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3)s2)CC1
InChIInChI=1S/C20H25F3N4S/c1-19(27-11-3-2-4-12-27)9-13-26(14-10-19)18-25-24-17(28-18)15-5-7-16(8-6-15)20(21,22)23/h5-8H,2-4,9-14H2,1H3
InChIKeyHAIAHPCBZULHEY-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.07
Rot. Bonds3

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

2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (PubChem CID 58430480) has the molecular formula C20H25F3N4S and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
PubChem CID58430480
Molecular FormulaC20H25F3N4S
Molecular Weight410.51 g/mol
Exact Mass410.18
IUPAC Name2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESCC1(N2CCCCC2)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3)s2)CC1
InChIInChI=1S/C20H25F3N4S/c1-19(27-11-3-2-4-12-27)9-13-26(14-10-19)18-25-24-17(28-18)15-5-7-16(8-6-15)20(21,22)23/h5-8H,2-4,9-14H2,1H3
InChIKeyHAIAHPCBZULHEY-UHFFFAOYSA-N
XLogP5.07
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.07
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-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (CID 58430480) is 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is CC1(N2CCCCC2)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3)s2)CC1.
What is the InChIKey of 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is HAIAHPCBZULHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4S/c1-19(27-11-3-2-4-12-27)9-13-26(14-10-19)18-25-24-17(28-18)15-5-7-16(8-6-15)20(21,22)23/h5-8H,2-4,9-14H2,1H3.
What are the key properties of 2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
2-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 410.51 g/mol, XLogP of 5.07, 3 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-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 58430480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).