1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C₁₆H₁₃N₅OS — CID 118980961

About 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118980961) has the molecular formula C₁₆H₁₃N₅OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 118980961
• Molecular Formula: C₁₆H₁₃N₅OS
• Molecular Weight: 323.38 g/mol
• Exact Mass: 323.08
• IUPAC Name: 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
• SMILES: N#Cc1cccc(-c2cnc(NC(=O)C3CCN(C#N)C3)s2)c1
• InChI: InChI=1S/C16H13N5OS/c17-7-11-2-1-3-12(6-11)14-8-19-16(23-14)20-15(22)13-4-5-21(9-13)10-18/h1-3,6,8,13H,4-5,9H2,(H,19,20,22)
• InChIKey: JGLPVWJSNSWFMS-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.38
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 118980961) is 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is N#Cc1cccc(-c2cnc(NC(=O)C3CCN(C#N)C3)s2)c1.

What is the InChIKey of 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is JGLPVWJSNSWFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c17-7-11-2-1-3-12(6-11)14-8-19-16(23-14)20-15(22)13-4-5-21(9-13)10-18/h1-3,6,8,13H,4-5,9H2,(H,19,20,22).

What are the key properties of 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?

1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 323.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118980961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118980961 — identifiers, structure, computed properties (public domain)

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