(2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

C22H25N5O2S2 — CID 166950754

About (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 166950754) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 166950754
• Molecular Formula: C22H25N5O2S2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.14
• IUPAC Name: (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• SMILES: C=N/C=C\C(=C/C)c1cnc(C2CN(C(=O)c3ccc(NC(=O)[C@@H]4CCCN4)s3)C2)s1
• InChI: InChI=1S/C22H25N5O2S2/c1-3-14(8-10-23-2)18-11-25-21(31-18)15-12-27(13-15)22(29)17-6-7-19(30-17)26-20(28)16-5-4-9-24-16/h3,6-8,10-11,15-16,24H,2,4-5,9,12-13H2,1H3,(H,26,28)/b10-8-,14-3+/t16-/m0/s1
• InChIKey: UUHRZAOFHHZWOZ-NQYHWXLASA-N
• XLogP: 3.75
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 166950754) is (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is C=N/C=C\C(=C/C)c1cnc(C2CN(C(=O)c3ccc(NC(=O)[C@@H]4CCCN4)s3)C2)s1.

What is the InChIKey of (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is UUHRZAOFHHZWOZ-NQYHWXLASA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-3-14(8-10-23-2)18-11-25-21(31-18)15-12-27(13-15)22(29)17-6-7-19(30-17)26-20(28)16-5-4-9-24-16/h3,6-8,10-11,15-16,24H,2,4-5,9,12-13H2,1H3,(H,26,28)/b10-8-,14-3+/t16-/m0/s1.

What are the key properties of (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 455.61 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166950754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).