1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C₂₅H₂₉N₅O₂S — CID 142365579

About 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142365579) has the molecular formula C₂₅H₂₉N₅O₂S and a molecular weight of 463.61 g/mol. Its IUPAC name is 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 142365579
• Molecular Formula: C₂₅H₂₉N₅O₂S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(c2cnccn2)C(C)C)cc1
• InChI: InChI=1S/C25H29N5O2S/c1-16(2)22(20-14-26-10-11-27-20)25(32)30-12-4-5-21(30)24(31)28-13-18-6-8-19(9-7-18)23-17(3)29-15-33-23/h6-11,14-16,21-22H,4-5,12-13H2,1-3H3,(H,28,31)
• InChIKey: KQTHCZKJGXYYLQ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142365579) is 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(c2cnccn2)C(C)C)cc1.

What is the InChIKey of 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is KQTHCZKJGXYYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-16(2)22(20-14-26-10-11-27-20)25(32)30-12-4-5-21(30)24(31)28-13-18-6-8-19(9-7-18)23-17(3)29-15-33-23/h6-11,14-16,21-22H,4-5,12-13H2,1-3H3,(H,28,31).

What are the key properties of 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methyl-2-pyrazin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142365579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142365579 — identifiers, structure, computed properties (public domain)

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