N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C29H39N5O4S — CID 58995006

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 58995006) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 58995006
• Molecular Formula: C29H39N5O4S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.27
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: [C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(NCCOC)CC(C)S(=O)(=O)C(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C29H39N5O4S/c1-19-16-29(32-13-14-38-6,17-20(2)39(19,36)37)22-7-8-24(33-27(35)26-31-18-25(30-5)34-26)23(15-22)21-9-11-28(3,4)12-10-21/h7-9,15,18-20,32H,10-14,16-17H2,1-4,6H3,(H,31,34)(H,33,35)
• InChIKey: IQUMYCCYLZXKLZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 117.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 58995006) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(NCCOC)CC(C)S(=O)(=O)C(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The InChIKey is IQUMYCCYLZXKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-19-16-29(32-13-14-38-6,17-20(2)39(19,36)37)22-7-8-24(33-27(35)26-31-18-25(30-5)34-26)23(15-22)21-9-11-28(3,4)12-10-21/h7-9,15,18-20,32H,10-14,16-17H2,1-4,6H3,(H,31,34)(H,33,35).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)-2,6-dimethyl-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58995006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).