5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione

C13H16N4OS — CID 82452409

IUPAC5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCN1CCc2nc(C)c(-c3n[nH]c(=S)o3)cc2C1
InChIInChI=1S/C13H16N4OS/c1-3-17-5-4-11-9(7-17)6-10(8(2)14-11)12-15-16-13(19)18-12/h6H,3-5,7H2,1-2H3,(H,16,19)
InChIKeyKTCPVMRREOESPA-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.48
Rot. Bonds2

About 5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione

5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82452409) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID82452409
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCN1CCc2nc(C)c(-c3n[nH]c(=S)o3)cc2C1
InChIInChI=1S/C13H16N4OS/c1-3-17-5-4-11-9(7-17)6-10(8(2)14-11)12-15-16-13(19)18-12/h6H,3-5,7H2,1-2H3,(H,16,19)
InChIKeyKTCPVMRREOESPA-UHFFFAOYSA-N
XLogP2.48
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione (CID 82452409) is 5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione is CCN1CCc2nc(C)c(-c3n[nH]c(=S)o3)cc2C1.
What is the InChIKey of 5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is KTCPVMRREOESPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-17-5-4-11-9(7-17)6-10(8(2)14-11)12-15-16-13(19)18-12/h6H,3-5,7H2,1-2H3,(H,16,19).
What are the key properties of 5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 276.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethyl-2-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82452409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).