N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide

C22H26FN5O3S — CID 156562836

About N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide

N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide (PubChem CID 156562836) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide
• PubChem CID: 156562836
• Molecular Formula: C22H26FN5O3S
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.17
• IUPAC Name: N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide
• SMILES: CN(C)C(=O)C(=O)N[C@H]1CCN(C(=O)N2CCC2)[C@H]1Cc1csc(-c2cccc(F)c2)n1
• InChI: InChI=1S/C22H26FN5O3S/c1-26(2)21(30)19(29)25-17-7-10-28(22(31)27-8-4-9-27)18(17)12-16-13-32-20(24-16)14-5-3-6-15(23)11-14/h3,5-6,11,13,17-18H,4,7-10,12H2,1-2H3,(H,25,29)/t17-,18-/m0/s1
• InChIKey: MZBWAAKTOCNFRS-ROUUACIJSA-N
• XLogP: 1.96
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide?

The IUPAC name of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide (CID 156562836) is N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide.

What is the SMILES notation for N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide?

The canonical SMILES for N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide is CN(C)C(=O)C(=O)N[C@H]1CCN(C(=O)N2CCC2)[C@H]1Cc1csc(-c2cccc(F)c2)n1.

What is the InChIKey of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide?

The InChIKey is MZBWAAKTOCNFRS-ROUUACIJSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c1-26(2)21(30)19(29)25-17-7-10-28(22(31)27-8-4-9-27)18(17)12-16-13-32-20(24-16)14-5-3-6-15(23)11-14/h3,5-6,11,13,17-18H,4,7-10,12H2,1-2H3,(H,25,29)/t17-,18-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide?

N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide has a molecular weight of 459.55 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 156562836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).