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

C25H29FN6OS2 — CID 131999156

IUPAC6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCc1cnc(N2CCC(C(C)Oc3nn4cc(-c5ccc(SC)cc5F)nc4s3)CC2)nc1
InChIInChI=1S/C25H29FN6OS2/c1-4-5-17-13-27-23(28-14-17)31-10-8-18(9-11-31)16(2)33-25-30-32-15-22(29-24(32)35-25)20-7-6-19(34-3)12-21(20)26/h6-7,12-16,18H,4-5,8-11H2,1-3H3
InChIKeyJYJKTIFIAMEZBY-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.75
Rot. Bonds8

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

6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 131999156) has the molecular formula C25H29FN6OS2 and a molecular weight of 512.68 g/mol. Its IUPAC name is 6-(2-fluoro-4-methylsulfanylphenyl)-2-[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-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID131999156
Molecular FormulaC25H29FN6OS2
Molecular Weight512.68 g/mol
Exact Mass512.18
IUPAC Name6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCc1cnc(N2CCC(C(C)Oc3nn4cc(-c5ccc(SC)cc5F)nc4s3)CC2)nc1
InChIInChI=1S/C25H29FN6OS2/c1-4-5-17-13-27-23(28-14-17)31-10-8-18(9-11-31)16(2)33-25-30-32-15-22(29-24(32)35-25)20-7-6-19(34-3)12-21(20)26/h6-7,12-16,18H,4-5,8-11H2,1-3H3
InChIKeyJYJKTIFIAMEZBY-UHFFFAOYSA-N
XLogP5.75
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methylsulfanylphenyl)-2-[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-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole (CID 131999156) is 6-(2-fluoro-4-methylsulfanylphenyl)-2-[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-methylsulfanylphenyl)-2-[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-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole is CCCc1cnc(N2CCC(C(C)Oc3nn4cc(-c5ccc(SC)cc5F)nc4s3)CC2)nc1.
What is the InChIKey of 6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is JYJKTIFIAMEZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6OS2/c1-4-5-17-13-27-23(28-14-17)31-10-8-18(9-11-31)16(2)33-25-30-32-15-22(29-24(32)35-25)20-7-6-19(34-3)12-21(20)26/h6-7,12-16,18H,4-5,8-11H2,1-3H3.
What are the key properties of 6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?
6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 512.68 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 131999156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).