2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide

C10H17N3O3S2 — CID 47908698

IUPAC2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
SMILESCS(=O)(=O)N1CCCC(NC(=O)CSCC#N)C1
InChIInChI=1S/C10H17N3O3S2/c1-18(15,16)13-5-2-3-9(7-13)12-10(14)8-17-6-4-11/h9H,2-3,5-8H2,1H3,(H,12,14)
InChIKeyOIVQOFSUAGKNEI-UHFFFAOYSA-N
MW291.40 g/mol
LogP-0.22
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide

2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide (PubChem CID 47908698) has the molecular formula C10H17N3O3S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
PubChem CID47908698
Molecular FormulaC10H17N3O3S2
Molecular Weight291.40 g/mol
Exact Mass291.07
IUPAC Name2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
SMILESCS(=O)(=O)N1CCCC(NC(=O)CSCC#N)C1
InChIInChI=1S/C10H17N3O3S2/c1-18(15,16)13-5-2-3-9(7-13)12-10(14)8-17-6-4-11/h9H,2-3,5-8H2,1H3,(H,12,14)
InChIKeyOIVQOFSUAGKNEI-UHFFFAOYSA-N
XLogP-0.22
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide (CID 47908698) is 2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide is CS(=O)(=O)N1CCCC(NC(=O)CSCC#N)C1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
The InChIKey is OIVQOFSUAGKNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S2/c1-18(15,16)13-5-2-3-9(7-13)12-10(14)8-17-6-4-11/h9H,2-3,5-8H2,1H3,(H,12,14).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide?
2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide has a molecular weight of 291.40 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(1-methylsulfonylpiperidin-3-yl)acetamide is sourced from PubChem (CID 47908698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).