oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C21H21N3O5S — CID 17402658

IUPACoxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2cccs2)o1)N1CC=C(c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H19N3OS.C2H2O4/c1-14(18-20-21-19(23-18)17-8-5-13-24-17)22-11-9-16(10-12-22)15-6-3-2-4-7-15;3-1(4)2(5)6/h2-9,13-14H,10-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyDREUAQWLTQHDOA-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.80
Rot. Bonds4

About oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole

oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 17402658) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Nameoxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID17402658
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Nameoxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2cccs2)o1)N1CC=C(c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H19N3OS.C2H2O4/c1-14(18-20-21-19(23-18)17-8-5-13-24-17)22-11-9-16(10-12-22)15-6-3-2-4-7-15;3-1(4)2(5)6/h2-9,13-14H,10-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyDREUAQWLTQHDOA-UHFFFAOYSA-N
XLogP3.80
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 17402658) is oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is CC(c1nnc(-c2cccs2)o1)N1CC=C(c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is DREUAQWLTQHDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS.C2H2O4/c1-14(18-20-21-19(23-18)17-8-5-13-24-17)22-11-9-16(10-12-22)15-6-3-2-4-7-15;3-1(4)2(5)6/h2-9,13-14H,10-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 427.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 17402658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).