1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol

C22H27Cl2N3O2S — CID 145442807

About 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol

1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol (PubChem CID 145442807) has the molecular formula C22H27Cl2N3O2S and a molecular weight of 468.45 g/mol. Its IUPAC name is 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol
• PubChem CID: 145442807
• Molecular Formula: C22H27Cl2N3O2S
• Molecular Weight: 468.45 g/mol
• Exact Mass: 467.12
• IUPAC Name: 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol
• SMILES: Cc1nc(N2CCC3(CCCC3)CC2)c(C(O)CO)nc1Sc1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H27Cl2N3O2S/c1-14-21(30-17-6-4-5-15(23)18(17)24)26-19(16(29)13-28)20(25-14)27-11-9-22(10-12-27)7-2-3-8-22/h4-6,16,28-29H,2-3,7-13H2,1H3
• InChIKey: CHOIHOWXZUNBOS-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 69.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.45
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol?

The IUPAC name of 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol (CID 145442807) is 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol.

What is the SMILES notation for 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol?

The canonical SMILES for 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol is Cc1nc(N2CCC3(CCCC3)CC2)c(C(O)CO)nc1Sc1cccc(Cl)c1Cl.

What is the InChIKey of 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol?

The InChIKey is CHOIHOWXZUNBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2S/c1-14-21(30-17-6-4-5-15(23)18(17)24)26-19(16(29)13-28)20(25-14)27-11-9-22(10-12-27)7-2-3-8-22/h4-6,16,28-29H,2-3,7-13H2,1H3.

What are the key properties of 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol?

1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol has a molecular weight of 468.45 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 145442807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).