N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide

C26H31N7O2S — CID 169266692

IUPACN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(-n2cc(-c3cccc(N4CC5CC(C4)O5)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H31N7O2S/c1-36(34)29-18-5-6-23(24(13-18)31-11-9-26(7-8-26)10-12-31)33-17-22(28-30-33)21-3-2-4-25(27-21)32-15-19-14-20(16-32)35-19/h2-6,13,17,19-20,29H,7-12,14-16H2,1H3
InChIKeyFONASEDSRQKYDD-UHFFFAOYSA-N
MW505.65 g/mol
LogP3.39
Rot. Bonds6

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide (PubChem CID 169266692) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide
PubChem CID169266692
Molecular FormulaC26H31N7O2S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC NameN-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(-n2cc(-c3cccc(N4CC5CC(C4)O5)n3)nn2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C26H31N7O2S/c1-36(34)29-18-5-6-23(24(13-18)31-11-9-26(7-8-26)10-12-31)33-17-22(28-30-33)21-3-2-4-25(27-21)32-15-19-14-20(16-32)35-19/h2-6,13,17,19-20,29H,7-12,14-16H2,1H3
InChIKeyFONASEDSRQKYDD-UHFFFAOYSA-N
XLogP3.39
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide?
The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide (CID 169266692) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide?
The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide is CS(=O)Nc1ccc(-n2cc(-c3cccc(N4CC5CC(C4)O5)n3)nn2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide?
The InChIKey is FONASEDSRQKYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-36(34)29-18-5-6-23(24(13-18)31-11-9-26(7-8-26)10-12-31)33-17-22(28-30-33)21-3-2-4-25(27-21)32-15-19-14-20(16-32)35-19/h2-6,13,17,19-20,29H,7-12,14-16H2,1H3.
What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide?
N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide has a molecular weight of 505.65 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]triazol-1-yl]phenyl]methanesulfinamide is sourced from PubChem (CID 169266692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).