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

C28H36N4O3S — CID 42610809

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H36N4O3S/c1-26(2)11-9-18(10-12-26)22-13-19(20-14-27(3,4)36(34,35)28(5,6)15-20)7-8-23(22)32-25(33)24-30-17-21(16-29)31-24/h7-9,13,17,20H,10-12,14-15H2,1-6H3,(H,30,31)(H,32,33)
InChIKeyIJHJSHFKVNEYSN-UHFFFAOYSA-N
MW508.69 g/mol
LogP5.98
Rot. Bonds4

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 42610809) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID42610809
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CC(C)(C)S(=O)(=O)C(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H36N4O3S/c1-26(2)11-9-18(10-12-26)22-13-19(20-14-27(3,4)36(34,35)28(5,6)15-20)7-8-23(22)32-25(33)24-30-17-21(16-29)31-24/h7-9,13,17,20H,10-12,14-15H2,1-6H3,(H,30,31)(H,32,33)
InChIKeyIJHJSHFKVNEYSN-UHFFFAOYSA-N
XLogP5.98
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide (CID 42610809) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(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)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is IJHJSHFKVNEYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-26(2)11-9-18(10-12-26)22-13-19(20-14-27(3,4)36(34,35)28(5,6)15-20)7-8-23(22)32-25(33)24-30-17-21(16-29)31-24/h7-9,13,17,20H,10-12,14-15H2,1-6H3,(H,30,31)(H,32,33).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 508.69 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,2,6,6-tetramethyl-1,1-dioxothian-4-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 42610809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).