N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C21H24N6O4S — CID 59771169

About N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 59771169) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 59771169
• Molecular Formula: C21H24N6O4S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.16
• IUPAC Name: N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: [C-]#[N+]c1cnc(C(=O)Nc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1
• InChI: InChI=1S/C21H24N6O4S/c1-22-19-11-23-20(27-19)21(29)26-18-7-14(12-28)16(15-9-24-32(30,31)25-10-15)8-17(18)13-5-3-2-4-6-13/h5,7-8,11,15,24-25,28H,2-4,6,9-10,12H2,(H,23,27)(H,26,29)
• InChIKey: QHGQXALOHAWFGG-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 140.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 59771169) is N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The InChIKey is QHGQXALOHAWFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-22-19-11-23-20(27-19)21(29)26-18-7-14(12-28)16(15-9-24-32(30,31)25-10-15)8-17(18)13-5-3-2-4-6-13/h5,7-8,11,15,24-25,28H,2-4,6,9-10,12H2,(H,23,27)(H,26,29).

What are the key properties of N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 2.18, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 59771169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).