5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C28H33N5OS2 — CID 134082682

About 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 134082682) has the molecular formula C28H33N5OS2 and a molecular weight of 519.74 g/mol. Its IUPAC name is 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
• PubChem CID: 134082682
• Molecular Formula: C28H33N5OS2
• Molecular Weight: 519.74 g/mol
• Exact Mass: 519.21
• IUPAC Name: 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
• SMILES: CCc1cc(-c2nc(-c3cc(C(=O)NCCN4CCCCC4)c(C)n3Cc3cccs3)cs2)ccn1
• InChI: InChI=1S/C28H33N5OS2/c1-3-22-16-21(9-10-29-22)28-31-25(19-36-28)26-17-24(20(2)33(26)18-23-8-7-15-35-23)27(34)30-11-14-32-12-5-4-6-13-32/h7-10,15-17,19H,3-6,11-14,18H2,1-2H3,(H,30,34)
• InChIKey: CCTDCWKNFULCIT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.74
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

The IUPAC name of 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 134082682) is 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is CCc1cc(-c2nc(-c3cc(C(=O)NCCN4CCCCC4)c(C)n3Cc3cccs3)cs2)ccn1.

What is the InChIKey of 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

The InChIKey is CCTDCWKNFULCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS2/c1-3-22-16-21(9-10-29-22)28-31-25(19-36-28)26-17-24(20(2)33(26)18-23-8-7-15-35-23)27(34)30-11-14-32-12-5-4-6-13-32/h7-10,15-17,19H,3-6,11-14,18H2,1-2H3,(H,30,34).

What are the key properties of 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 519.74 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-piperidin-1-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 134082682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).