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

C40H52FN9OS2 — CID 131999192

IUPAC6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-[5-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-2-yl]piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCc1cnc(N2CCC(C(C)CCCCc3cnc(N4CCC(C(C)Oc5nn6cc(-c7ccc(SC)cc7F)nc6s5)CC4)nc3)CC2)nc1
InChIInChI=1S/C40H52FN9OS2/c1-5-8-29-22-42-37(43-23-29)48-17-13-31(14-18-48)27(2)9-6-7-10-30-24-44-38(45-25-30)49-19-15-32(16-20-49)28(3)51-40-47-50-26-36(46-39(50)53-40)34-12-11-33(52-4)21-35(34)41/h11-12,21-28,31-32H,5-10,13-20H2,1-4H3
InChIKeyRZQYZJDDKPZKII-UHFFFAOYSA-N
MW758.05 g/mol
LogP8.80
Rot. Bonds15

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

6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-[5-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-2-yl]piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 131999192) has the molecular formula C40H52FN9OS2 and a molecular weight of 758.05 g/mol. Its IUPAC name is 6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-[5-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-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-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-2-yl]piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID131999192
Molecular FormulaC40H52FN9OS2
Molecular Weight758.05 g/mol
Exact Mass757.37
IUPAC Name6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-[5-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-2-yl]piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCCc1cnc(N2CCC(C(C)CCCCc3cnc(N4CCC(C(C)Oc5nn6cc(-c7ccc(SC)cc7F)nc6s5)CC4)nc3)CC2)nc1
InChIInChI=1S/C40H52FN9OS2/c1-5-8-29-22-42-37(43-23-29)48-17-13-31(14-18-48)27(2)9-6-7-10-30-24-44-38(45-25-30)49-19-15-32(16-20-49)28(3)51-40-47-50-26-36(46-39(50)53-40)34-12-11-33(52-4)21-35(34)41/h11-12,21-28,31-32H,5-10,13-20H2,1-4H3
InChIKeyRZQYZJDDKPZKII-UHFFFAOYSA-N
XLogP8.80
TPSA97.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.05
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-[5-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-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-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-2-yl]piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole (CID 131999192) is 6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-[5-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-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-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-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-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-2-yl]piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole is CCCc1cnc(N2CCC(C(C)CCCCc3cnc(N4CCC(C(C)Oc5nn6cc(-c7ccc(SC)cc7F)nc6s5)CC4)nc3)CC2)nc1.
What is the InChIKey of 6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-[5-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-2-yl]piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is RZQYZJDDKPZKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52FN9OS2/c1-5-8-29-22-42-37(43-23-29)48-17-13-31(14-18-48)27(2)9-6-7-10-30-24-44-38(45-25-30)49-19-15-32(16-20-49)28(3)51-40-47-50-26-36(46-39(50)53-40)34-12-11-33(52-4)21-35(34)41/h11-12,21-28,31-32H,5-10,13-20H2,1-4H3.
What are the key properties of 6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-[5-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-2-yl]piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole?
6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-[5-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-2-yl]piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 758.05 g/mol, XLogP of 8.80, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methylsulfanylphenyl)-2-[1-[1-[5-[5-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]hexyl]pyrimidin-2-yl]piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 131999192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).