2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide

C24H31N3O2S — CID 42211305

About 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide

2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide (PubChem CID 42211305) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
• PubChem CID: 42211305
• Molecular Formula: C24H31N3O2S
• Molecular Weight: 425.60 g/mol
• Exact Mass: 425.21
• IUPAC Name: 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
• SMILES: CSc1ccc(CC(=O)NC[C@H]2CCC3(CCN(Cc4ccccn4)CC3)O2)cc1
• InChI: InChI=1S/C24H31N3O2S/c1-30-22-7-5-19(6-8-22)16-23(28)26-17-21-9-10-24(29-21)11-14-27(15-12-24)18-20-4-2-3-13-25-20/h2-8,13,21H,9-12,14-18H2,1H3,(H,26,28)/t21-/m1/s1
• InChIKey: BZVVTLZHRWQVLS-OAQYLSRUSA-N
• XLogP: 3.68
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.60
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?

The IUPAC name of 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide (CID 42211305) is 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide.

What is the SMILES notation for 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?

The canonical SMILES for 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide is CSc1ccc(CC(=O)NC[C@H]2CCC3(CCN(Cc4ccccn4)CC3)O2)cc1.

What is the InChIKey of 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?

The InChIKey is BZVVTLZHRWQVLS-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-30-22-7-5-19(6-8-22)16-23(28)26-17-21-9-10-24(29-21)11-14-27(15-12-24)18-20-4-2-3-13-25-20/h2-8,13,21H,9-12,14-18H2,1H3,(H,26,28)/t21-/m1/s1.

What are the key properties of 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?

2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide has a molecular weight of 425.60 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide is sourced from PubChem (CID 42211305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).