N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide

C25H23N3O3S — CID 30045985

About N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide

N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide (PubChem CID 30045985) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide.

Molecular Properties

• Compound Name: N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide
• PubChem CID: 30045985
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide
• SMILES: Cc1cc(C(=O)COc2cccc(C(=O)NCc3ccccc3)c2)c(C)n1-c1nccs1
• InChI: InChI=1S/C25H23N3O3S/c1-17-13-22(18(2)28(17)25-26-11-12-32-25)23(29)16-31-21-10-6-9-20(14-21)24(30)27-15-19-7-4-3-5-8-19/h3-14H,15-16H2,1-2H3,(H,27,30)
• InChIKey: PGFXOBUUUOCZKP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide?

The IUPAC name of N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide (CID 30045985) is N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide.

What is the SMILES notation for N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide?

The canonical SMILES for N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide is Cc1cc(C(=O)COc2cccc(C(=O)NCc3ccccc3)c2)c(C)n1-c1nccs1.

What is the InChIKey of N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide?

The InChIKey is PGFXOBUUUOCZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-17-13-22(18(2)28(17)25-26-11-12-32-25)23(29)16-31-21-10-6-9-20(14-21)24(30)27-15-19-7-4-3-5-8-19/h3-14H,15-16H2,1-2H3,(H,27,30).

What are the key properties of N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide?

N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide has a molecular weight of 445.54 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide is sourced from PubChem (CID 30045985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).