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

C26H26N6O3S2 — CID 67486135

IUPAC3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine
SMILESCc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@H]2COC3(CCCCC3)O2)ns1
InChIInChI=1S/C26H26N6O3S2/c1-17-19(8-7-13-27-17)34-20-14-18(36-22-9-3-6-12-28-22)15-29-23(20)30-25-31-24(32-37-25)21-16-33-26(35-21)10-4-2-5-11-26/h3,6-9,12-15,21H,2,4-5,10-11,16H2,1H3,(H,29,30,31,32)/t21-/m1/s1
InChIKeyFZJYEJSPLAPCTP-OAQYLSRUSA-N
MW534.67 g/mol
LogP6.47
Rot. Bonds7

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

3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine (PubChem CID 67486135) has the molecular formula C26H26N6O3S2 and a molecular weight of 534.67 g/mol. Its IUPAC name is 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine
PubChem CID67486135
Molecular FormulaC26H26N6O3S2
Molecular Weight534.67 g/mol
Exact Mass534.15
IUPAC Name3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine
SMILESCc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@H]2COC3(CCCCC3)O2)ns1
InChIInChI=1S/C26H26N6O3S2/c1-17-19(8-7-13-27-17)34-20-14-18(36-22-9-3-6-12-28-22)15-29-23(20)30-25-31-24(32-37-25)21-16-33-26(35-21)10-4-2-5-11-26/h3,6-9,12-15,21H,2,4-5,10-11,16H2,1H3,(H,29,30,31,32)/t21-/m1/s1
InChIKeyFZJYEJSPLAPCTP-OAQYLSRUSA-N
XLogP6.47
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

1-(4-(5-(3-(2-Methylpyridin-3-yloxy)-5-(pyridin-2-ylthio)pyridin-2-ylamino)-1,2,4-thiadiazol-3-yl)piperidin-1-yl)ethanone
CID 59291641
3-(benzyloxy)-N-(4-methylthiazol-2-yl)-5-(pyridin-2-ylmethylthio)pyridin-2-amine
CID 16660507
4-methyl-N-(3-phenylmethoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 16660671
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
4-methyl-N-(3-phenoxy-5-phenylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 24765540
(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-methyl-N-(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57742772

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine (CID 67486135) is 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine is Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@H]2COC3(CCCCC3)O2)ns1.
What is the InChIKey of 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is FZJYEJSPLAPCTP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H26N6O3S2/c1-17-19(8-7-13-27-17)34-20-14-18(36-22-9-3-6-12-28-22)15-29-23(20)30-25-31-24(32-37-25)21-16-33-26(35-21)10-4-2-5-11-26/h3,6-9,12-15,21H,2,4-5,10-11,16H2,1H3,(H,29,30,31,32)/t21-/m1/s1.
What are the key properties of 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine?
3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 534.67 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 67486135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).