5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile

C23H24Cl2N6O2S — CID 164743589

About 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile

5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile (PubChem CID 164743589) has the molecular formula C23H24Cl2N6O2S and a molecular weight of 519.46 g/mol. Its IUPAC name is 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile.

Molecular Properties

• Compound Name: 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
• PubChem CID: 164743589
• Molecular Formula: C23H24Cl2N6O2S
• Molecular Weight: 519.46 g/mol
• Exact Mass: 518.11
• IUPAC Name: 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile
• SMILES: CC1OCC2(CCN(c3cc(C#N)c(Sc4cccc(Cl)c4Cl)c4nnc(CO)n34)CC2)C1N
• InChI: InChI=1S/C23H24Cl2N6O2S/c1-13-21(27)23(12-33-13)5-7-30(8-6-23)18-9-14(10-26)20(22-29-28-17(11-32)31(18)22)34-16-4-2-3-15(24)19(16)25/h2-4,9,13,21,32H,5-8,11-12,27H2,1H3
• InChIKey: MJHQZNIGQFGWQW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 112.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.46
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?

The IUPAC name of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile (CID 164743589) is 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile.

What is the SMILES notation for 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?

The canonical SMILES for 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile is CC1OCC2(CCN(c3cc(C#N)c(Sc4cccc(Cl)c4Cl)c4nnc(CO)n34)CC2)C1N.

What is the InChIKey of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?

The InChIKey is MJHQZNIGQFGWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O2S/c1-13-21(27)23(12-33-13)5-7-30(8-6-23)18-9-14(10-26)20(22-29-28-17(11-32)31(18)22)34-16-4-2-3-15(24)19(16)25/h2-4,9,13,21,32H,5-8,11-12,27H2,1H3.

What are the key properties of 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile?

5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile has a molecular weight of 519.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbonitrile is sourced from PubChem (CID 164743589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).