N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide

C12H16N4O2S — CID 106427822

IUPACN-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide
SMILESC#CCSCCNC(=O)c1noc(C2CCCN2)n1
InChIInChI=1S/C12H16N4O2S/c1-2-7-19-8-6-14-11(17)10-15-12(18-16-10)9-4-3-5-13-9/h1,9,13H,3-8H2,(H,14,17)
InChIKeyLISZIQXJVSOUHC-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.59
Rot. Bonds6

About N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide

N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 106427822) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide
PubChem CID106427822
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide
SMILESC#CCSCCNC(=O)c1noc(C2CCCN2)n1
InChIInChI=1S/C12H16N4O2S/c1-2-7-19-8-6-14-11(17)10-15-12(18-16-10)9-4-3-5-13-9/h1,9,13H,3-8H2,(H,14,17)
InChIKeyLISZIQXJVSOUHC-UHFFFAOYSA-N
XLogP0.59
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide (CID 106427822) is N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide is C#CCSCCNC(=O)c1noc(C2CCCN2)n1.
What is the InChIKey of N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is LISZIQXJVSOUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-2-7-19-8-6-14-11(17)10-15-12(18-16-10)9-4-3-5-13-9/h1,9,13H,3-8H2,(H,14,17).
What are the key properties of N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide?
N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 280.35 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-ynylsulfanylethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 106427822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).