3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one

C25H30F3N5O3S — CID 159512949

IUPAC3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one
SMILESCN(c1nnc(-c2c(O)cc(-c3cccn(C)c3=O)cc2OC(F)(F)F)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C25H30F3N5O3S/c1-23(2)12-15(13-24(3,4)31-23)33(6)22-30-29-20(37-22)19-17(34)10-14(11-18(19)36-25(26,27)28)16-8-7-9-32(5)21(16)35/h7-11,15,31,34H,12-13H2,1-6H3
InChIKeyMAVFUKVYCJTIAT-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.92
Rot. Bonds5

About 3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one

3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one (PubChem CID 159512949) has the molecular formula C25H30F3N5O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is 3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one
PubChem CID159512949
Molecular FormulaC25H30F3N5O3S
Molecular Weight537.61 g/mol
Exact Mass537.20
IUPAC Name3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one
SMILESCN(c1nnc(-c2c(O)cc(-c3cccn(C)c3=O)cc2OC(F)(F)F)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C25H30F3N5O3S/c1-23(2)12-15(13-24(3,4)31-23)33(6)22-30-29-20(37-22)19-17(34)10-14(11-18(19)36-25(26,27)28)16-8-7-9-32(5)21(16)35/h7-11,15,31,34H,12-13H2,1-6H3
InChIKeyMAVFUKVYCJTIAT-UHFFFAOYSA-N
XLogP4.92
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one (CID 159512949) is 3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one is CN(c1nnc(-c2c(O)cc(-c3cccn(C)c3=O)cc2OC(F)(F)F)s1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one?
The InChIKey is MAVFUKVYCJTIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3S/c1-23(2)12-15(13-24(3,4)31-23)33(6)22-30-29-20(37-22)19-17(34)10-14(11-18(19)36-25(26,27)28)16-8-7-9-32(5)21(16)35/h7-11,15,31,34H,12-13H2,1-6H3.
What are the key properties of 3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one?
3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one has a molecular weight of 537.61 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(trifluoromethoxy)phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 159512949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).