5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide

C27H35N5O3S — CID 42610808

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H35N5O3S/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)36(34,35)27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)
InChIKeyXAHCYEBHJYPIDD-UHFFFAOYSA-N
MW509.68 g/mol
LogP5.37
Rot. Bonds4

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 42610808) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID42610808
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H35N5O3S/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)36(34,35)27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)
InChIKeyXAHCYEBHJYPIDD-UHFFFAOYSA-N
XLogP5.37
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

Edicotinib
CID 25230468
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11511361
4-Cyano-1H-imidazole-2-carboxylic acid [4-(1-acetyl-piperidin-4-yl)-2-(1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-thiopyran-4-yl)-phenyl]-amide
CID 11568950
4-Cyano-1H-imidazole-2-carboxylic acid {2-cyclohex-1-enyl-4-[1-(2-methanesulfonyl-acetyl)-piperidin-4-yl]-phenyl)-amide
CID 11634651
5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
CID 11640458
4-Cyano-1H-imidazole-2-carboxylicacid[2-cyclohex-1-enyl-4-(2,6-dimethyl-1,1-dioxo-1lambda*6*-[1,2,6]thiadiazinan-4-yl)-phenyl]-amide
CID 16755734
4-cyano-N-(2-cyclohexenyl-4-(pyridin-2-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24759173
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-methylsulfonylphenyl]-1H-imidazole-2-carboxamide
CID 24759284
4-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(2-sulfamoyl-ethyl)-phenyl]-amide
CID 24759399
5-cyano-N-[2-(cyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide
CID 24759401
4-Cyano-1H-imidazole-2-carboxylic acid [(4,4-dimethyl-cyclohex-1-enyl)-4-sulfamoyl-phenyl]-amide
CID 24759719
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24874843

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 42610808) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is XAHCYEBHJYPIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)36(34,35)27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 509.68 g/mol, XLogP of 5.37, 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-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 42610808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).