5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide

C20H28N6O3 — CID 178156658

IUPAC5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide
SMILESCCCCc1ccc(NC(=O)N2CCCN(C(=O)c3nonc3N)CCC2)cc1
InChIInChI=1S/C20H28N6O3/c1-2-3-6-15-7-9-16(10-8-15)22-20(28)26-13-4-11-25(12-5-14-26)19(27)17-18(21)24-29-23-17/h7-10H,2-6,11-14H2,1H3,(H2,21,24)(H,22,28)
InChIKeyOKHUDKHZFRRAPU-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.76
Rot. Bonds5

About 5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide

5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide (PubChem CID 178156658) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide.

Molecular Properties

Compound Name5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide
PubChem CID178156658
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide
SMILESCCCCc1ccc(NC(=O)N2CCCN(C(=O)c3nonc3N)CCC2)cc1
InChIInChI=1S/C20H28N6O3/c1-2-3-6-15-7-9-16(10-8-15)22-20(28)26-13-4-11-25(12-5-14-26)19(27)17-18(21)24-29-23-17/h7-10H,2-6,11-14H2,1H3,(H2,21,24)(H,22,28)
InChIKeyOKHUDKHZFRRAPU-UHFFFAOYSA-N
XLogP2.76
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide?
The IUPAC name of 5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide (CID 178156658) is 5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide.
What is the SMILES notation for 5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide?
The canonical SMILES for 5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide is CCCCc1ccc(NC(=O)N2CCCN(C(=O)c3nonc3N)CCC2)cc1.
What is the InChIKey of 5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide?
The InChIKey is OKHUDKHZFRRAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-2-3-6-15-7-9-16(10-8-15)22-20(28)26-13-4-11-25(12-5-14-26)19(27)17-18(21)24-29-23-17/h7-10H,2-6,11-14H2,1H3,(H2,21,24)(H,22,28).
What are the key properties of 5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide?
5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-(4-butylphenyl)-1,5-diazocane-1-carboxamide is sourced from PubChem (CID 178156658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).