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

C26H33F2N5O3S — CID 162614489

IUPAC4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one
SMILESCN(c1nnc(-c2c(O)cc(-c3ccn(C)c(=O)c3)cc2OC(C)(F)F)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C26H33F2N5O3S/c1-24(2)13-17(14-25(3,4)31-24)33(7)23-30-29-22(37-23)21-18(34)10-16(11-19(21)36-26(5,27)28)15-8-9-32(6)20(35)12-15/h8-12,17,31,34H,13-14H2,1-7H3
InChIKeyUBZXAUDVWCFVEK-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.01
Rot. Bonds6

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

4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one (PubChem CID 162614489) has the molecular formula C26H33F2N5O3S and a molecular weight of 533.65 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one
PubChem CID162614489
Molecular FormulaC26H33F2N5O3S
Molecular Weight533.65 g/mol
Exact Mass533.23
IUPAC Name4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one
SMILESCN(c1nnc(-c2c(O)cc(-c3ccn(C)c(=O)c3)cc2OC(C)(F)F)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C26H33F2N5O3S/c1-24(2)13-17(14-25(3,4)31-24)33(7)23-30-29-22(37-23)21-18(34)10-16(11-19(21)36-26(5,27)28)15-8-9-32(6)20(35)12-15/h8-12,17,31,34H,13-14H2,1-7H3
InChIKeyUBZXAUDVWCFVEK-UHFFFAOYSA-N
XLogP5.01
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one (CID 162614489) is 4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one is CN(c1nnc(-c2c(O)cc(-c3ccn(C)c(=O)c3)cc2OC(C)(F)F)s1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one?
The InChIKey is UBZXAUDVWCFVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O3S/c1-24(2)13-17(14-25(3,4)31-24)33(7)23-30-29-22(37-23)21-18(34)10-16(11-19(21)36-26(5,27)28)15-8-9-32(6)20(35)12-15/h8-12,17,31,34H,13-14H2,1-7H3.
What are the key properties of 4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one?
4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one has a molecular weight of 533.65 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoroethoxy)-5-hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 162614489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).