4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

C25H28N4O2S — CID 67537559

About 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (PubChem CID 67537559) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
• PubChem CID: 67537559
• Molecular Formula: C25H28N4O2S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.19
• IUPAC Name: 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
• SMILES: CC(C)(C(=O)N1CCCC1C(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1cccs1
• InChI: InChI=1S/C25H28N4O2S/c1-25(2,21-6-4-16-32-21)24(31)29-15-3-5-20(29)22(26)17-7-9-18(10-8-17)23(30)28-19-11-13-27-14-12-19/h4,6-14,16,20,22H,3,5,15,26H2,1-2H3,(H,27,28,30)
• InChIKey: NDQOTDGTSLLZCE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?

The IUPAC name of 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (CID 67537559) is 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.

What is the SMILES notation for 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?

The canonical SMILES for 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is CC(C)(C(=O)N1CCCC1C(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1cccs1.

What is the InChIKey of 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?

The InChIKey is NDQOTDGTSLLZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-25(2,21-6-4-16-32-21)24(31)29-15-3-5-20(29)22(26)17-7-9-18(10-8-17)23(30)28-19-11-13-27-14-12-19/h4,6-14,16,20,22H,3,5,15,26H2,1-2H3,(H,27,28,30).

What are the key properties of 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?

4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide has a molecular weight of 448.59 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[amino-[1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 67537559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).