[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone

C16H19N5O4S — CID 131671692

About [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone

[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 131671692) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

• Compound Name: [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone
• PubChem CID: 131671692
• Molecular Formula: C16H19N5O4S
• Molecular Weight: 377.43 g/mol
• Exact Mass: 377.12
• IUPAC Name: [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone
• SMILES: Cc1ccnc(OCC2CCS(=O)(=O)C23CN(C(=O)c2ccn[nH]2)C3)n1
• InChI: InChI=1S/C16H19N5O4S/c1-11-2-5-17-15(19-11)25-8-12-4-7-26(23,24)16(12)9-21(10-16)14(22)13-3-6-18-20-13/h2-3,5-6,12H,4,7-10H2,1H3,(H,18,20)
• InChIKey: RLTGFOXFNXGAHX-UHFFFAOYSA-N
• XLogP: 0.22
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.43
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone?

The IUPAC name of [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone (CID 131671692) is [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone.

What is the SMILES notation for [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone?

The canonical SMILES for [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone is Cc1ccnc(OCC2CCS(=O)(=O)C23CN(C(=O)c2ccn[nH]2)C3)n1.

What is the InChIKey of [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone?

The InChIKey is RLTGFOXFNXGAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-11-2-5-17-15(19-11)25-8-12-4-7-26(23,24)16(12)9-21(10-16)14(22)13-3-6-18-20-13/h2-3,5-6,12H,4,7-10H2,1H3,(H,18,20).

What are the key properties of [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone?

[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 377.43 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 131671692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).