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

C27H33N5O3 — CID 24874735

IUPAC5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCN(C)C(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1
InChIInChI=1S/C27H33N5O3/c1-26(2)9-7-18(8-10-26)21-15-19(27(25(34)32(3)4)11-13-35-14-12-27)5-6-22(21)31-24(33)23-29-17-20(16-28)30-23/h5-7,15,17H,8-14H2,1-4H3,(H,29,30)(H,31,33)
InChIKeyYJDDNHOYXFIQQM-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.26
Rot. Bonds5

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

5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874735) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID24874735
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCN(C)C(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1
InChIInChI=1S/C27H33N5O3/c1-26(2)9-7-18(8-10-26)21-15-19(27(25(34)32(3)4)11-13-35-14-12-27)5-6-22(21)31-24(33)23-29-17-20(16-28)30-23/h5-7,15,17H,8-14H2,1-4H3,(H,29,30)(H,31,33)
InChIKeyYJDDNHOYXFIQQM-UHFFFAOYSA-N
XLogP4.26
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (CID 24874735) is 5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is CN(C)C(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1.
What is the InChIKey of 5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is YJDDNHOYXFIQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-26(2)9-7-18(8-10-26)21-15-19(27(25(34)32(3)4)11-13-35-14-12-27)5-6-22(21)31-24(33)23-29-17-20(16-28)30-23/h5-7,15,17H,8-14H2,1-4H3,(H,29,30)(H,31,33).
What are the key properties of 5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).