5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C23H27FN6O4S2 — CID 131984587

IUPAC5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC([C@@H](C)Oc3nn4cc(-c5ccc(S(C)(=O)=O)cc5F)nc4s3)CC2)n1
InChIInChI=1S/C23H27FN6O4S2/c1-13(2)20-26-21(34-28-20)29-9-7-15(8-10-29)14(3)33-23-27-30-12-19(25-22(30)35-23)17-6-5-16(11-18(17)24)36(4,31)32/h5-6,11-15H,7-10H2,1-4H3/t14-/m1/s1
InChIKeyYCVBOHZFGUTLCE-CQSZACIVSA-N
MW534.64 g/mol
LogP4.19
Rot. Bonds7

About 5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 131984587) has the molecular formula C23H27FN6O4S2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID131984587
Molecular FormulaC23H27FN6O4S2
Molecular Weight534.64 g/mol
Exact Mass534.15
IUPAC Name5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC([C@@H](C)Oc3nn4cc(-c5ccc(S(C)(=O)=O)cc5F)nc4s3)CC2)n1
InChIInChI=1S/C23H27FN6O4S2/c1-13(2)20-26-21(34-28-20)29-9-7-15(8-10-29)14(3)33-23-27-30-12-19(25-22(30)35-23)17-6-5-16(11-18(17)24)36(4,31)32/h5-6,11-15H,7-10H2,1-4H3/t14-/m1/s1
InChIKeyYCVBOHZFGUTLCE-CQSZACIVSA-N
XLogP4.19
TPSA115.72 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 131984587) is 5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC([C@@H](C)Oc3nn4cc(-c5ccc(S(C)(=O)=O)cc5F)nc4s3)CC2)n1.
What is the InChIKey of 5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is YCVBOHZFGUTLCE-CQSZACIVSA-N. The full InChI is InChI=1S/C23H27FN6O4S2/c1-13(2)20-26-21(34-28-20)29-9-7-15(8-10-29)14(3)33-23-27-30-12-19(25-22(30)35-23)17-6-5-16(11-18(17)24)36(4,31)32/h5-6,11-15H,7-10H2,1-4H3/t14-/m1/s1.
What are the key properties of 5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 534.64 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R)-1-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 131984587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).