N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

C26H26FN3O4S — CID 40988640

About N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 40988640) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 40988640
• Molecular Formula: C26H26FN3O4S
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.16
• IUPAC Name: N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
• SMILES: COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)c(OC)c1
• InChI: InChI=1S/C26H26FN3O4S/c1-17(31)30(23-8-5-4-7-21(23)27)26-28-18(16-35-26)10-13-25(32)29-14-6-9-22(29)20-12-11-19(33-2)15-24(20)34-3/h4-5,7-8,10-13,15-16,22H,6,9,14H2,1-3H3/b13-10+/t22-/m0/s1
• InChIKey: LEHIQDCJLOQPKJ-FLSMSTFGSA-N
• XLogP: 5.36
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (CID 40988640) is N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)c(OC)c1.

What is the InChIKey of N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?

The InChIKey is LEHIQDCJLOQPKJ-FLSMSTFGSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-17(31)30(23-8-5-4-7-21(23)27)26-28-18(16-35-26)10-13-25(32)29-14-6-9-22(29)20-12-11-19(33-2)15-24(20)34-3/h4-5,7-8,10-13,15-16,22H,6,9,14H2,1-3H3/b13-10+/t22-/m0/s1.

What are the key properties of N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?

N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 495.58 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 40988640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).