1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone

C23H28N6O3S2 — CID 59291610

IUPAC1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C)(c2nsc(Nc3ncc(SCCO)cc3Oc3cccnc3C)n2)CC1
InChIInChI=1S/C23H28N6O3S2/c1-15-18(5-4-8-24-15)32-19-13-17(33-12-11-30)14-25-20(19)26-22-27-21(28-34-22)23(3)6-9-29(10-7-23)16(2)31/h4-5,8,13-14,30H,6-7,9-12H2,1-3H3,(H,25,26,27,28)
InChIKeyIBOHTCSUBUPCIM-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.16
Rot. Bonds8

About 1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone

1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone (PubChem CID 59291610) has the molecular formula C23H28N6O3S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone
PubChem CID59291610
Molecular FormulaC23H28N6O3S2
Molecular Weight500.65 g/mol
Exact Mass500.17
IUPAC Name1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C)(c2nsc(Nc3ncc(SCCO)cc3Oc3cccnc3C)n2)CC1
InChIInChI=1S/C23H28N6O3S2/c1-15-18(5-4-8-24-15)32-19-13-17(33-12-11-30)14-25-20(19)26-22-27-21(28-34-22)23(3)6-9-29(10-7-23)16(2)31/h4-5,8,13-14,30H,6-7,9-12H2,1-3H3,(H,25,26,27,28)
InChIKeyIBOHTCSUBUPCIM-UHFFFAOYSA-N
XLogP4.16
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone (CID 59291610) is 1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone is CC(=O)N1CCC(C)(c2nsc(Nc3ncc(SCCO)cc3Oc3cccnc3C)n2)CC1.
What is the InChIKey of 1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone?
The InChIKey is IBOHTCSUBUPCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S2/c1-15-18(5-4-8-24-15)32-19-13-17(33-12-11-30)14-25-20(19)26-22-27-21(28-34-22)23(3)6-9-29(10-7-23)16(2)31/h4-5,8,13-14,30H,6-7,9-12H2,1-3H3,(H,25,26,27,28).
What are the key properties of 1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone?
1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone has a molecular weight of 500.65 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[5-(2-hydroxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 59291610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).