1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone

C25H25N7O2S2 — CID 59291641

IUPAC1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3C)n2)CC1
InChIInChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31)
InChIKeyWITGITFYEMHCEZ-UHFFFAOYSA-N
MW519.66 g/mol
LogP5.44
Rot. Bonds7

About 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone

1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 59291641) has the molecular formula C25H25N7O2S2 and a molecular weight of 519.66 g/mol. Its IUPAC name is 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
PubChem CID59291641
Molecular FormulaC25H25N7O2S2
Molecular Weight519.66 g/mol
Exact Mass519.15
IUPAC Name1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3C)n2)CC1
InChIInChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31)
InChIKeyWITGITFYEMHCEZ-UHFFFAOYSA-N
XLogP5.44
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

1-{3-[(2-Ethylpyridin-3-Yl)oxy]-5-(Pyridin-2-Ylsulfanyl)pyridin-2-Yl}-3-Methylurea
CID 78350461
4-methyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 24765183
3-methyl-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,2,4-thiadiazol-5-amine
CID 24765289
(R)-2-hydroxy-1-(4-(5-(3-phenoxy-5-(pyridin-2-ylthio)pyridin-2-ylamino)-1,2,4-thiadiazol-3-yl)piperidin-1-yl)propan-1-one
CID 25099728
4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57742580
2-Hydroxy-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
CID 57742590
4-ethyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57742610
1-(4-(5-(3-Phenoxy-5-(pyridin-2-ylthio)pyridin-2-ylamino)-1,2,4-thiadiazol-3-yl)piperidin-1-yl)ethanone
CID 57742634
4-cyclohexyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57742658
4-methyl-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57742772
N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine
CID 57742807
4-(2-methylpropyl)-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57742835

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone (CID 59291641) is 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3C)n2)CC1.
What is the InChIKey of 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is WITGITFYEMHCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31).
What are the key properties of 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?
1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 519.66 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59291641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).