(3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone

C22H26N2O4S — CID 131669125

About (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone

(3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 131669125) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

• Compound Name: (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
• PubChem CID: 131669125
• Molecular Formula: C22H26N2O4S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.16
• IUPAC Name: (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
• SMILES: Cc1cccc(C(=O)N2CC3(C2)C(COCc2cccc(C)n2)CCS3(=O)=O)c1
• InChI: InChI=1S/C22H26N2O4S/c1-16-5-3-7-18(11-16)21(25)24-14-22(15-24)19(9-10-29(22,26)27)12-28-13-20-8-4-6-17(2)23-20/h3-8,11,19H,9-10,12-15H2,1-2H3
• InChIKey: YABVZZSKINUDPL-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 76.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?

The IUPAC name of (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone (CID 131669125) is (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone.

What is the SMILES notation for (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?

The canonical SMILES for (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone is Cc1cccc(C(=O)N2CC3(C2)C(COCc2cccc(C)n2)CCS3(=O)=O)c1.

What is the InChIKey of (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?

The InChIKey is YABVZZSKINUDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-16-5-3-7-18(11-16)21(25)24-14-22(15-24)19(9-10-29(22,26)27)12-28-13-20-8-4-6-17(2)23-20/h3-8,11,19H,9-10,12-15H2,1-2H3.

What are the key properties of (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone?

(3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 414.53 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylphenyl)-[8-[(6-methyl-2-pyridinyl)methoxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 131669125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).