3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide

C28H30N2O2S2 — CID 2428273

About 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 2428273) has the molecular formula C28H30N2O2S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 2428273
• Molecular Formula: C28H30N2O2S2
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.17
• IUPAC Name: 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1cc(C)c(-c2csc(NC(=O)c3oc4ccccc4c3CSC3CCCCC3)n2)c(C)c1
• InChI: InChI=1S/C28H30N2O2S2/c1-17-13-18(2)25(19(3)14-17)23-16-34-28(29-23)30-27(31)26-22(15-33-20-9-5-4-6-10-20)21-11-7-8-12-24(21)32-26/h7-8,11-14,16,20H,4-6,9-10,15H2,1-3H3,(H,29,30,31)
• InChIKey: FLUKUVHFFJOCJZ-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide (CID 2428273) is 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide is Cc1cc(C)c(-c2csc(NC(=O)c3oc4ccccc4c3CSC3CCCCC3)n2)c(C)c1.

What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is FLUKUVHFFJOCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S2/c1-17-13-18(2)25(19(3)14-17)23-16-34-28(29-23)30-27(31)26-22(15-33-20-9-5-4-6-10-20)21-11-7-8-12-24(21)32-26/h7-8,11-14,16,20H,4-6,9-10,15H2,1-3H3,(H,29,30,31).

What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide?

3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 490.69 g/mol, XLogP of 8.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2428273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).