1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea

C24H22N6O2S — CID 118715099

IUPAC1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea
SMILESCCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccncc1
InChIInChI=1S/C24H22N6O2S/c1-2-19-20(6-5-11-26-19)32-21-14-18(33-22-7-3-4-10-27-22)16-28-23(21)30-24(31)29-15-17-8-12-25-13-9-17/h3-14,16H,2,15H2,1H3,(H2,28,29,30,31)
InChIKeyZAGWBBAEHUQTNK-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.09
Rot. Bonds8

About 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea

1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 118715099) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID118715099
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea
SMILESCCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccncc1
InChIInChI=1S/C24H22N6O2S/c1-2-19-20(6-5-11-26-19)32-21-14-18(33-22-7-3-4-10-27-22)16-28-23(21)30-24(31)29-15-17-8-12-25-13-9-17/h3-14,16H,2,15H2,1H3,(H2,28,29,30,31)
InChIKeyZAGWBBAEHUQTNK-UHFFFAOYSA-N
XLogP5.09
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea (CID 118715099) is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea is CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1NC(=O)NCc1ccncc1.
What is the InChIKey of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is ZAGWBBAEHUQTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-2-19-20(6-5-11-26-19)32-21-14-18(33-22-7-3-4-10-27-22)16-28-23(21)30-24(31)29-15-17-8-12-25-13-9-17/h3-14,16H,2,15H2,1H3,(H2,28,29,30,31).
What are the key properties of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea?
1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 458.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 118715099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).