5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C22H19ClF2N4O3S — CID 50816398

IUPAC5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1nnc(C2CCN(C(=O)COc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C22H19ClF2N4O3S/c23-14-1-4-16(5-2-14)32-12-19(30)29-9-7-13(8-10-29)21-27-28-22(33-21)20(31)26-18-6-3-15(24)11-17(18)25/h1-6,11,13H,7-10,12H2,(H,26,31)
InChIKeyPGOULHGOIJDHCS-UHFFFAOYSA-N
MW492.94 g/mol
LogP4.51
Rot. Bonds6

About 5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50816398) has the molecular formula C22H19ClF2N4O3S and a molecular weight of 492.94 g/mol. Its IUPAC name is 5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID50816398
Molecular FormulaC22H19ClF2N4O3S
Molecular Weight492.94 g/mol
Exact Mass492.08
IUPAC Name5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1nnc(C2CCN(C(=O)COc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C22H19ClF2N4O3S/c23-14-1-4-16(5-2-14)32-12-19(30)29-9-7-13(8-10-29)21-27-28-22(33-21)20(31)26-18-6-3-15(24)11-17(18)25/h1-6,11,13H,7-10,12H2,(H,26,31)
InChIKeyPGOULHGOIJDHCS-UHFFFAOYSA-N
XLogP4.51
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-5-[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817038
5-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816329
N-(2,4-difluorophenyl)-5-[1-(furan-2-carbonyl)piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46376462
5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818682
5-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 20971171
N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818892
N-(2,4-difluorophenyl)-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818872
5-chloro-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625143
2-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753488
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816406
5-[1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50818647
2-(4-fluorophenoxy)-1-[4-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 121069871

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 50816398) is 5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1F)c1nnc(C2CCN(C(=O)COc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of 5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PGOULHGOIJDHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3S/c23-14-1-4-16(5-2-14)32-12-19(30)29-9-7-13(8-10-29)21-27-28-22(33-21)20(31)26-18-6-3-15(24)11-17(18)25/h1-6,11,13H,7-10,12H2,(H,26,31).
What are the key properties of 5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 492.94 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50816398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).