3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide

C18H28N6O4 — CID 44571122

IUPAC3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(CCCCCCCCCCCCc2noc(C(N)=O)n2)no1
InChIInChI=1S/C18H28N6O4/c19-15(25)17-21-13(23-27-17)11-9-7-5-3-1-2-4-6-8-10-12-14-22-18(16(20)26)28-24-14/h1-12H2,(H2,19,25)(H2,20,26)
InChIKeySNOWTVMAQYZBKD-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.34
Rot. Bonds15

About 3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide

3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 44571122) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID44571122
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(CCCCCCCCCCCCc2noc(C(N)=O)n2)no1
InChIInChI=1S/C18H28N6O4/c19-15(25)17-21-13(23-27-17)11-9-7-5-3-1-2-4-6-8-10-12-14-22-18(16(20)26)28-24-14/h1-12H2,(H2,19,25)(H2,20,26)
InChIKeySNOWTVMAQYZBKD-UHFFFAOYSA-N
XLogP2.34
TPSA164.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide (CID 44571122) is 3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc(CCCCCCCCCCCCc2noc(C(N)=O)n2)no1.
What is the InChIKey of 3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is SNOWTVMAQYZBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c19-15(25)17-21-13(23-27-17)11-9-7-5-3-1-2-4-6-8-10-12-14-22-18(16(20)26)28-24-14/h1-12H2,(H2,19,25)(H2,20,26).
What are the key properties of 3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide?
3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.34, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(5-carbamoyl-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 44571122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).