N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine

C27H28N6O3S2 — CID 67486347

IUPACN-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C3COC4(CCCCC4)O3)ns2)c(C)n1
InChIInChI=1S/C27H28N6O3S2/c1-17-9-10-20(18(2)30-17)35-21-14-19(37-23-8-4-7-13-28-23)15-29-24(21)31-26-32-25(33-38-26)22-16-34-27(36-22)11-5-3-6-12-27/h4,7-10,13-15,22H,3,5-6,11-12,16H2,1-2H3,(H,29,31,32,33)
InChIKeyRZLJIBQAPQUDLK-UHFFFAOYSA-N
MW548.69 g/mol
LogP6.78
Rot. Bonds7

About N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine

N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 67486347) has the molecular formula C27H28N6O3S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine
PubChem CID67486347
Molecular FormulaC27H28N6O3S2
Molecular Weight548.69 g/mol
Exact Mass548.17
IUPAC NameN-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C3COC4(CCCCC4)O3)ns2)c(C)n1
InChIInChI=1S/C27H28N6O3S2/c1-17-9-10-20(18(2)30-17)35-21-14-19(37-23-8-4-7-13-28-23)15-29-24(21)31-26-32-25(33-38-26)22-16-34-27(36-22)11-5-3-6-12-27/h4,7-10,13-15,22H,3,5-6,11-12,16H2,1-2H3,(H,29,31,32,33)
InChIKeyRZLJIBQAPQUDLK-UHFFFAOYSA-N
XLogP6.78
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine (CID 67486347) is N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine is Cc1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc(C3COC4(CCCCC4)O3)ns2)c(C)n1.
What is the InChIKey of N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is RZLJIBQAPQUDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S2/c1-17-9-10-20(18(2)30-17)35-21-14-19(37-23-8-4-7-13-28-23)15-29-24(21)31-26-32-25(33-38-26)22-16-34-27(36-22)11-5-3-6-12-27/h4,7-10,13-15,22H,3,5-6,11-12,16H2,1-2H3,(H,29,31,32,33).
What are the key properties of N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine?
N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 548.69 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-3-(1,4-dioxaspiro[4.5]decan-3-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 67486347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).