(2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone

C16H20N4O4S — CID 167835758

IUPAC(2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone
SMILESCc1nc(-c2cnn(C)c2)oc1C(=O)N1CC2(CCCC2)CS1(=O)=O
InChIInChI=1S/C16H20N4O4S/c1-11-13(24-14(18-11)12-7-17-19(2)8-12)15(21)20-9-16(5-3-4-6-16)10-25(20,22)23/h7-8H,3-6,9-10H2,1-2H3
InChIKeyTWPUISXRMUKKNG-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.73
Rot. Bonds2

About (2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone

(2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone (PubChem CID 167835758) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is (2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone.

Molecular Properties

Compound Name(2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone
PubChem CID167835758
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name(2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone
SMILESCc1nc(-c2cnn(C)c2)oc1C(=O)N1CC2(CCCC2)CS1(=O)=O
InChIInChI=1S/C16H20N4O4S/c1-11-13(24-14(18-11)12-7-17-19(2)8-12)15(21)20-9-16(5-3-4-6-16)10-25(20,22)23/h7-8H,3-6,9-10H2,1-2H3
InChIKeyTWPUISXRMUKKNG-UHFFFAOYSA-N
XLogP1.73
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone?
The IUPAC name of (2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone (CID 167835758) is (2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone.
What is the SMILES notation for (2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone?
The canonical SMILES for (2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone is Cc1nc(-c2cnn(C)c2)oc1C(=O)N1CC2(CCCC2)CS1(=O)=O.
What is the InChIKey of (2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone?
The InChIKey is TWPUISXRMUKKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-11-13(24-14(18-11)12-7-17-19(2)8-12)15(21)20-9-16(5-3-4-6-16)10-25(20,22)23/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of (2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone?
(2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone has a molecular weight of 364.43 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 167835758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).