2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide

C26H39N5O4S — CID 59202998

About 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide

2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide (PubChem CID 59202998) has the molecular formula C26H39N5O4S and a molecular weight of 517.70 g/mol. Its IUPAC name is 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide
• PubChem CID: 59202998
• Molecular Formula: C26H39N5O4S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.27
• IUPAC Name: 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide
• SMILES: CCNC(=O)C(C#N)CC1SC(CCNc2ccc(C)c(OCCN3CCOCC3)c2)C(=O)N1CC
• InChI: InChI=1S/C26H39N5O4S/c1-4-28-25(32)20(18-27)16-24-31(5-2)26(33)23(36-24)8-9-29-21-7-6-19(3)22(17-21)35-15-12-30-10-13-34-14-11-30/h6-7,17,20,23-24,29H,4-5,8-16H2,1-3H3,(H,28,32)
• InChIKey: JAPDZOLVUGEJOW-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 106.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide?

The IUPAC name of 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide (CID 59202998) is 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide.

What is the SMILES notation for 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide?

The canonical SMILES for 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide is CCNC(=O)C(C#N)CC1SC(CCNc2ccc(C)c(OCCN3CCOCC3)c2)C(=O)N1CC.

What is the InChIKey of 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide?

The InChIKey is JAPDZOLVUGEJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4S/c1-4-28-25(32)20(18-27)16-24-31(5-2)26(33)23(36-24)8-9-29-21-7-6-19(3)22(17-21)35-15-12-30-10-13-34-14-11-30/h6-7,17,20,23-24,29H,4-5,8-16H2,1-3H3,(H,28,32).

What are the key properties of 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide?

2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide has a molecular weight of 517.70 g/mol, XLogP of 2.46, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[4-methyl-3-(2-morpholin-4-ylethoxy)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide is sourced from PubChem (CID 59202998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).