2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C26H26N4O4S3 — CID 158161658

About 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 158161658) has the molecular formula C26H26N4O4S3 and a molecular weight of 554.72 g/mol. Its IUPAC name is 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• PubChem CID: 158161658
• Molecular Formula: C26H26N4O4S3
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.11
• IUPAC Name: 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• SMILES: [H]/N=C(\N)c1sc(SC)cc1-c1nc(-c2cccc(OCC(=O)NCc3ccc(OC)c(OC)c3)c2)cs1
• InChI: InChI=1S/C26H26N4O4S3/c1-32-20-8-7-15(9-21(20)33-2)12-29-22(31)13-34-17-6-4-5-16(10-17)19-14-36-26(30-19)18-11-23(35-3)37-24(18)25(27)28/h4-11,14H,12-13H2,1-3H3,(H3,27,28)(H,29,31)
• InChIKey: ACEHHCDORMAHAU-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 119.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 158161658) is 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is [H]/N=C(\N)c1sc(SC)cc1-c1nc(-c2cccc(OCC(=O)NCc3ccc(OC)c(OC)c3)c2)cs1.

What is the InChIKey of 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The InChIKey is ACEHHCDORMAHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S3/c1-32-20-8-7-15(9-21(20)33-2)12-29-22(31)13-34-17-6-4-5-16(10-17)19-14-36-26(30-19)18-11-23(35-3)37-24(18)25(27)28/h4-11,14H,12-13H2,1-3H3,(H3,27,28)(H,29,31).

What are the key properties of 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 554.72 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2-carbamimidoyl-5-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 158161658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).