6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole

C25H29FN6O3S2 — CID 131984585

IUPAC6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCc1cnc(N2CCC([C@H](C)Oc3nn4cc(-c5ccc(S(C)(=O)=O)cc5F)nc4s3)CC2)nc1
InChIInChI=1S/C25H29FN6O3S2/c1-4-5-17-13-27-23(28-14-17)31-10-8-18(9-11-31)16(2)35-25-30-32-15-22(29-24(32)36-25)20-7-6-19(12-21(20)26)37(3,33)34/h6-7,12-16,18H,4-5,8-11H2,1-3H3/t16-/m0/s1
InChIKeyJGLSYZZIGWUQHC-INIZCTEOSA-N
MW544.68 g/mol
LogP4.43
Rot. Bonds8

About 6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole

6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 131984585) has the molecular formula C25H29FN6O3S2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID131984585
Molecular FormulaC25H29FN6O3S2
Molecular Weight544.68 g/mol
Exact Mass544.17
IUPAC Name6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCc1cnc(N2CCC([C@H](C)Oc3nn4cc(-c5ccc(S(C)(=O)=O)cc5F)nc4s3)CC2)nc1
InChIInChI=1S/C25H29FN6O3S2/c1-4-5-17-13-27-23(28-14-17)31-10-8-18(9-11-31)16(2)35-25-30-32-15-22(29-24(32)36-25)20-7-6-19(12-21(20)26)37(3,33)34/h6-7,12-16,18H,4-5,8-11H2,1-3H3/t16-/m0/s1
InChIKeyJGLSYZZIGWUQHC-INIZCTEOSA-N
XLogP4.43
TPSA102.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole (CID 131984585) is 6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole is CCCc1cnc(N2CCC([C@H](C)Oc3nn4cc(-c5ccc(S(C)(=O)=O)cc5F)nc4s3)CC2)nc1.
What is the InChIKey of 6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is JGLSYZZIGWUQHC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29FN6O3S2/c1-4-5-17-13-27-23(28-14-17)31-10-8-18(9-11-31)16(2)35-25-30-32-15-22(29-24(32)36-25)20-7-6-19(12-21(20)26)37(3,33)34/h6-7,12-16,18H,4-5,8-11H2,1-3H3/t16-/m0/s1.
What are the key properties of 6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?
6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 544.68 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 131984585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).