5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide

C25H29N5O3 — CID 24874734

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCN(C)C(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CCOCC1
InChIInChI=1S/C25H29N5O3/c1-30(2)24(32)25(10-12-33-13-11-25)18-8-9-21(20(14-18)17-6-4-3-5-7-17)29-23(31)22-27-16-19(15-26)28-22/h6,8-9,14,16H,3-5,7,10-13H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyVAGFHQGBOOOADS-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.63
Rot. Bonds5

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874734) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24874734
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCN(C)C(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CCOCC1
InChIInChI=1S/C25H29N5O3/c1-30(2)24(32)25(10-12-33-13-11-25)18-8-9-21(20(14-18)17-6-4-3-5-7-17)29-23(31)22-27-16-19(15-26)28-22/h6,8-9,14,16H,3-5,7,10-13H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyVAGFHQGBOOOADS-UHFFFAOYSA-N
XLogP3.63
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 24874734) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is CN(C)C(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CCOCC1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is VAGFHQGBOOOADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-30(2)24(32)25(10-12-33-13-11-25)18-8-9-21(20(14-18)17-6-4-3-5-7-17)29-23(31)22-27-16-19(15-26)28-22/h6,8-9,14,16H,3-5,7,10-13H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).