5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide

C28H37Cl2N3O3S — CID 3814957

About 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide

5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3814957) has the molecular formula C28H37Cl2N3O3S and a molecular weight of 566.60 g/mol. Its IUPAC name is 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
• PubChem CID: 3814957
• Molecular Formula: C28H37Cl2N3O3S
• Molecular Weight: 566.60 g/mol
• Exact Mass: 565.19
• IUPAC Name: 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
• SMILES: CCCCC(CC)CNC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(CCCOC)c1C
• InChI: InChI=1S/C28H37Cl2N3O3S/c1-5-7-9-20(6-2)16-31-28(34)24-15-26(33(19(24)3)10-8-11-35-4)25-18-37-27(32-25)17-36-23-13-21(29)12-22(30)14-23/h12-15,18,20H,5-11,16-17H2,1-4H3,(H,31,34)
• InChIKey: QFTDRQVHXSZJHD-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide (CID 3814957) is 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide is CCCCC(CC)CNC(=O)c1cc(-c2csc(COc3cc(Cl)cc(Cl)c3)n2)n(CCCOC)c1C.

What is the InChIKey of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide?

The InChIKey is QFTDRQVHXSZJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O3S/c1-5-7-9-20(6-2)16-31-28(34)24-15-26(33(19(24)3)10-8-11-35-4)25-18-37-27(32-25)17-36-23-13-21(29)12-22(30)14-23/h12-15,18,20H,5-11,16-17H2,1-4H3,(H,31,34).

What are the key properties of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide?

5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 566.60 g/mol, XLogP of 7.79, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-ethylhexyl)-1-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3814957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).