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

C24H23N7O2S2 — CID 59291600

IUPAC1-[4-[5-[(3-pyridin-3-yloxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3)n2)CC1
InChIInChI=1S/C24H23N7O2S2/c1-16(32)31-11-7-17(8-12-31)22-28-24(35-30-22)29-23-20(33-18-5-4-9-25-14-18)13-19(15-27-23)34-21-6-2-3-10-26-21/h2-6,9-10,13-15,17H,7-8,11-12H2,1H3,(H,27,28,29,30)
InChIKeyRMMLINKWFXVLPJ-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.14
Rot. Bonds7

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

1-[4-[5-[(3-pyridin-3-yloxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 59291600) has the molecular formula C24H23N7O2S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 1-[4-[5-[(3-pyridin-3-yloxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(3-pyridin-3-yloxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
PubChem CID59291600
Molecular FormulaC24H23N7O2S2
Molecular Weight505.63 g/mol
Exact Mass505.14
IUPAC Name1-[4-[5-[(3-pyridin-3-yloxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3)n2)CC1
InChIInChI=1S/C24H23N7O2S2/c1-16(32)31-11-7-17(8-12-31)22-28-24(35-30-22)29-23-20(33-18-5-4-9-25-14-18)13-19(15-27-23)34-21-6-2-3-10-26-21/h2-6,9-10,13-15,17H,7-8,11-12H2,1H3,(H,27,28,29,30)
InChIKeyRMMLINKWFXVLPJ-UHFFFAOYSA-N
XLogP5.14
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3-pyridin-3-yloxy-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-pyridin-3-yloxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone (CID 59291600) is 1-[4-[5-[(3-pyridin-3-yloxy-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-pyridin-3-yloxy-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-pyridin-3-yloxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3)n2)CC1.
What is the InChIKey of 1-[4-[5-[(3-pyridin-3-yloxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is RMMLINKWFXVLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2S2/c1-16(32)31-11-7-17(8-12-31)22-28-24(35-30-22)29-23-20(33-18-5-4-9-25-14-18)13-19(15-27-23)34-21-6-2-3-10-26-21/h2-6,9-10,13-15,17H,7-8,11-12H2,1H3,(H,27,28,29,30).
What are the key properties of 1-[4-[5-[(3-pyridin-3-yloxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?
1-[4-[5-[(3-pyridin-3-yloxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 505.63 g/mol, XLogP of 5.14, 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-pyridin-3-yloxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59291600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).