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

C27H31N5O2S2 — CID 134082685

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

5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 134082685) has the molecular formula C27H31N5O2S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-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-morpholin-4-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
• PubChem CID: 134082685
• Molecular Formula: C27H31N5O2S2
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.19
• IUPAC Name: 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
• SMILES: CCc1cc(-c2nc(-c3cc(C(=O)NCCN4CCOCC4)c(C)n3Cc3cccs3)cs2)ccn1
• InChI: InChI=1S/C27H31N5O2S2/c1-3-21-15-20(6-7-28-21)27-30-24(18-36-27)25-16-23(19(2)32(25)17-22-5-4-14-35-22)26(33)29-8-9-31-10-12-34-13-11-31/h4-7,14-16,18H,3,8-13,17H2,1-2H3,(H,29,33)
• InChIKey: FRMCAKNCGNAXAC-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-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-morpholin-4-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 134082685) is 5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-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-morpholin-4-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-morpholin-4-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is CCc1cc(-c2nc(-c3cc(C(=O)NCCN4CCOCC4)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-morpholin-4-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?

The InChIKey is FRMCAKNCGNAXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S2/c1-3-21-15-20(6-7-28-21)27-30-24(18-36-27)25-16-23(19(2)32(25)17-22-5-4-14-35-22)26(33)29-8-9-31-10-12-34-13-11-31/h4-7,14-16,18H,3,8-13,17H2,1-2H3,(H,29,33).

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

5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 521.71 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-morpholin-4-ylethyl)-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 134082685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).