N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide

C14H23NO3S — CID 45352794

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESCC(NC(=O)C1CCS(=O)(=O)C1)C1CC2CCC1C2
InChIInChI=1S/C14H23NO3S/c1-9(13-7-10-2-3-11(13)6-10)15-14(16)12-4-5-19(17,18)8-12/h9-13H,2-8H2,1H3,(H,15,16)
InChIKeyZPTHLENTXVNUBQ-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.36
Rot. Bonds3

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 45352794) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID45352794
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESCC(NC(=O)C1CCS(=O)(=O)C1)C1CC2CCC1C2
InChIInChI=1S/C14H23NO3S/c1-9(13-7-10-2-3-11(13)6-10)15-14(16)12-4-5-19(17,18)8-12/h9-13H,2-8H2,1H3,(H,15,16)
InChIKeyZPTHLENTXVNUBQ-UHFFFAOYSA-N
XLogP1.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide (CID 45352794) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide is CC(NC(=O)C1CCS(=O)(=O)C1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is ZPTHLENTXVNUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-9(13-7-10-2-3-11(13)6-10)15-14(16)12-4-5-19(17,18)8-12/h9-13H,2-8H2,1H3,(H,15,16).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 45352794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).