2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide

C13H21N5O3S — CID 138008906

IUPAC2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide
SMILESCC(C)n1cnc(NC(=O)CN2CCCC3(CC3)S2(=O)=O)n1
InChIInChI=1S/C13H21N5O3S/c1-10(2)18-9-14-12(16-18)15-11(19)8-17-7-3-4-13(5-6-13)22(17,20)21/h9-10H,3-8H2,1-2H3,(H,15,16,19)
InChIKeyFHLWCFXEDUOSFF-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.76
Rot. Bonds4

About 2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide

2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide (PubChem CID 138008906) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide
PubChem CID138008906
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Name2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide
SMILESCC(C)n1cnc(NC(=O)CN2CCCC3(CC3)S2(=O)=O)n1
InChIInChI=1S/C13H21N5O3S/c1-10(2)18-9-14-12(16-18)15-11(19)8-17-7-3-4-13(5-6-13)22(17,20)21/h9-10H,3-8H2,1-2H3,(H,15,16,19)
InChIKeyFHLWCFXEDUOSFF-UHFFFAOYSA-N
XLogP0.76
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide (CID 138008906) is 2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide is CC(C)n1cnc(NC(=O)CN2CCCC3(CC3)S2(=O)=O)n1.
What is the InChIKey of 2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide?
The InChIKey is FHLWCFXEDUOSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-10(2)18-9-14-12(16-18)15-11(19)8-17-7-3-4-13(5-6-13)22(17,20)21/h9-10H,3-8H2,1-2H3,(H,15,16,19).
What are the key properties of 2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide?
2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide has a molecular weight of 327.41 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dioxo-4λ6-thia-5-azaspiro[2.5]octan-5-yl)-N-(1-propan-2-yl-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 138008906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).