N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

C23H25N3O4S — CID 176610678

About N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 176610678) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
• PubChem CID: 176610678
• Molecular Formula: C23H25N3O4S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.16
• IUPAC Name: N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
• SMILES: [C-]#[N+]c1cc2oc(C)c(C(=O)NC3(CO)CCCCC3)c2cc1OCc1scnc1C
• InChI: InChI=1S/C23H25N3O4S/c1-14-20(31-13-25-14)11-29-19-9-16-18(10-17(19)24-3)30-15(2)21(16)22(28)26-23(12-27)7-5-4-6-8-23/h9-10,13,27H,4-8,11-12H2,1-2H3,(H,26,28)
• InChIKey: ILMLIFOOZUHJPH-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 88.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

The IUPAC name of N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (CID 176610678) is N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

The canonical SMILES for N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is [C-]#[N+]c1cc2oc(C)c(C(=O)NC3(CO)CCCCC3)c2cc1OCc1scnc1C.

What is the InChIKey of N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

The InChIKey is ILMLIFOOZUHJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-14-20(31-13-25-14)11-29-19-9-16-18(10-17(19)24-3)30-15(2)21(16)22(28)26-23(12-27)7-5-4-6-8-23/h9-10,13,27H,4-8,11-12H2,1-2H3,(H,26,28).

What are the key properties of N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?

N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(hydroxymethyl)cyclohexyl]-6-isocyano-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 176610678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).