2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide

C13H21N3O3S — CID 164643105

IUPAC2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide
SMILESCCc1cc(NC(=O)C[C@H]2CCCS(=O)(=O)C2)n(C)n1
InChIInChI=1S/C13H21N3O3S/c1-3-11-8-12(16(2)15-11)14-13(17)7-10-5-4-6-20(18,19)9-10/h8,10H,3-7,9H2,1-2H3,(H,14,17)/t10-/m1/s1
InChIKeyAQXMJADWHMVZTJ-SNVBAGLBSA-N
MW299.40 g/mol
LogP1.14
Rot. Bonds4

About 2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide

2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide (PubChem CID 164643105) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide
PubChem CID164643105
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide
SMILESCCc1cc(NC(=O)C[C@H]2CCCS(=O)(=O)C2)n(C)n1
InChIInChI=1S/C13H21N3O3S/c1-3-11-8-12(16(2)15-11)14-13(17)7-10-5-4-6-20(18,19)9-10/h8,10H,3-7,9H2,1-2H3,(H,14,17)/t10-/m1/s1
InChIKeyAQXMJADWHMVZTJ-SNVBAGLBSA-N
XLogP1.14
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide?
The IUPAC name of 2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide (CID 164643105) is 2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide is CCc1cc(NC(=O)C[C@H]2CCCS(=O)(=O)C2)n(C)n1.
What is the InChIKey of 2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide?
The InChIKey is AQXMJADWHMVZTJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-11-8-12(16(2)15-11)14-13(17)7-10-5-4-6-20(18,19)9-10/h8,10H,3-7,9H2,1-2H3,(H,14,17)/t10-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide?
2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide has a molecular weight of 299.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide is sourced from PubChem (CID 164643105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).