5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide

C26H33N3O5S — CID 3288885

About 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide

5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 3288885) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
• PubChem CID: 3288885
• Molecular Formula: C26H33N3O5S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.21
• IUPAC Name: 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
• SMILES: COCCCNC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(CC2CCCO2)c1C
• InChI: InChI=1S/C26H33N3O5S/c1-18-22(26(30)27-11-5-12-31-2)14-24(29(18)15-21-6-4-13-33-21)23-17-35-25(28-23)16-34-20-9-7-19(32-3)8-10-20/h7-10,14,17,21H,4-6,11-13,15-16H2,1-3H3,(H,27,30)
• InChIKey: SYSXBCWDMBXWGE-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?

The IUPAC name of 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide (CID 3288885) is 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is COCCCNC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(CC2CCCO2)c1C.

What is the InChIKey of 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?

The InChIKey is SYSXBCWDMBXWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-18-22(26(30)27-11-5-12-31-2)14-24(29(18)15-21-6-4-13-33-21)23-17-35-25(28-23)16-34-20-9-7-19(32-3)8-10-20/h7-10,14,17,21H,4-6,11-13,15-16H2,1-3H3,(H,27,30).

What are the key properties of 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide?

5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3288885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).