1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C26H32N6O3S2 — CID 59291611

IUPAC1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCCc1ncccc1Oc1cc(SCCOC)cnc1Nc1nc(C2CC3CCC(C2)N3C(C)=O)ns1
InChIInChI=1S/C26H32N6O3S2/c1-4-21-22(6-5-9-27-21)35-23-14-20(36-11-10-34-3)15-28-25(23)30-26-29-24(31-37-26)17-12-18-7-8-19(13-17)32(18)16(2)33/h5-6,9,14-15,17-19H,4,7-8,10-13H2,1-3H3,(H,28,29,30,31)
InChIKeyDBOOSPZEOVZKEZ-UHFFFAOYSA-N
MW540.72 g/mol
LogP5.42
Rot. Bonds10

About 1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 59291611) has the molecular formula C26H32N6O3S2 and a molecular weight of 540.72 g/mol. Its IUPAC name is 1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID59291611
Molecular FormulaC26H32N6O3S2
Molecular Weight540.72 g/mol
Exact Mass540.20
IUPAC Name1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCCc1ncccc1Oc1cc(SCCOC)cnc1Nc1nc(C2CC3CCC(C2)N3C(C)=O)ns1
InChIInChI=1S/C26H32N6O3S2/c1-4-21-22(6-5-9-27-21)35-23-14-20(36-11-10-34-3)15-28-25(23)30-26-29-24(31-37-26)17-12-18-7-8-19(13-17)32(18)16(2)33/h5-6,9,14-15,17-19H,4,7-8,10-13H2,1-3H3,(H,28,29,30,31)
InChIKeyDBOOSPZEOVZKEZ-UHFFFAOYSA-N
XLogP5.42
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 59291611) is 1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is CCc1ncccc1Oc1cc(SCCOC)cnc1Nc1nc(C2CC3CCC(C2)N3C(C)=O)ns1.
What is the InChIKey of 1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is DBOOSPZEOVZKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S2/c1-4-21-22(6-5-9-27-21)35-23-14-20(36-11-10-34-3)15-28-25(23)30-26-29-24(31-37-26)17-12-18-7-8-19(13-17)32(18)16(2)33/h5-6,9,14-15,17-19H,4,7-8,10-13H2,1-3H3,(H,28,29,30,31).
What are the key properties of 1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 540.72 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-(2-methoxyethylsulfanyl)-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 59291611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).