2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C25H21N5OS2 — CID 134082665

About 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 134082665) has the molecular formula C25H21N5OS2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
• PubChem CID: 134082665
• Molecular Formula: C25H21N5OS2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.12
• IUPAC Name: 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCc2cccnc2)cc(-c2csc(-c3ccncc3)n2)n1Cc1cccs1
• InChI: InChI=1S/C25H21N5OS2/c1-17-21(24(31)28-14-18-4-2-8-27-13-18)12-23(30(17)15-20-5-3-11-32-20)22-16-33-25(29-22)19-6-9-26-10-7-19/h2-13,16H,14-15H2,1H3,(H,28,31)
• InChIKey: SUJQJBYQJGPVKH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

The IUPAC name of 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 134082665) is 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

What is the SMILES notation for 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

The canonical SMILES for 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCc2cccnc2)cc(-c2csc(-c3ccncc3)n2)n1Cc1cccs1.

What is the InChIKey of 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

The InChIKey is SUJQJBYQJGPVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS2/c1-17-21(24(31)28-14-18-4-2-8-27-13-18)12-23(30(17)15-20-5-3-11-32-20)22-16-33-25(29-22)19-6-9-26-10-7-19/h2-13,16H,14-15H2,1H3,(H,28,31).

What are the key properties of 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-(pyridin-3-ylmethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 134082665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).