N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide

C12H19N3O3S — CID 60968129

IUPACN-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCN1CCC(C#N)(NC(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H19N3O3S/c1-15-5-3-12(9-13,4-6-15)14-11(16)10-2-7-19(17,18)8-10/h10H,2-8H2,1H3,(H,14,16)
InChIKeyUWORBWDGUTYYBO-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.47
Rot. Bonds2

About N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide

N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 60968129) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID60968129
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC NameN-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCN1CCC(C#N)(NC(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H19N3O3S/c1-15-5-3-12(9-13,4-6-15)14-11(16)10-2-7-19(17,18)8-10/h10H,2-8H2,1H3,(H,14,16)
InChIKeyUWORBWDGUTYYBO-UHFFFAOYSA-N
XLogP-0.47
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide (CID 60968129) is N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide is CN1CCC(C#N)(NC(=O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is UWORBWDGUTYYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-15-5-3-12(9-13,4-6-15)14-11(16)10-2-7-19(17,18)8-10/h10H,2-8H2,1H3,(H,14,16).
What are the key properties of N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide?
N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 285.37 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpiperidin-4-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 60968129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).