5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide

C21H20N4O4 — CID 25104234

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H20N4O4/c22-9-16-10-23-19(24-16)20(26)25-18-7-6-14(15-11-28-21(27)29-12-15)8-17(18)13-4-2-1-3-5-13/h4,6-8,10,15H,1-3,5,11-12H2,(H,23,24)(H,25,26)
InChIKeyXYJXOUNWIAVITJ-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.74
Rot. Bonds4

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 25104234) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID25104234
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H20N4O4/c22-9-16-10-23-19(24-16)20(26)25-18-7-6-14(15-11-28-21(27)29-12-15)8-17(18)13-4-2-1-3-5-13/h4,6-8,10,15H,1-3,5,11-12H2,(H,23,24)(H,25,26)
InChIKeyXYJXOUNWIAVITJ-UHFFFAOYSA-N
XLogP3.74
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide (CID 25104234) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide is N#Cc1cnc(C(=O)Nc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is XYJXOUNWIAVITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c22-9-16-10-23-19(24-16)20(26)25-18-7-6-14(15-11-28-21(27)29-12-15)8-17(18)13-4-2-1-3-5-13/h4,6-8,10,15H,1-3,5,11-12H2,(H,23,24)(H,25,26).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 25104234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).