2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid

C17H20N4O3S — CID 167890682

About 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 167890682) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 167890682
• Molecular Formula: C17H20N4O3S
• Molecular Weight: 360.44 g/mol
• Exact Mass: 360.13
• IUPAC Name: 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
• SMILES: C#CCCC1(CCC(=O)N2CCCC2c2nc(C(=O)O)c(C)s2)N=N1
• InChI: InChI=1S/C17H20N4O3S/c1-3-4-8-17(19-20-17)9-7-13(22)21-10-5-6-12(21)15-18-14(16(23)24)11(2)25-15/h1,12H,4-10H2,2H3,(H,23,24)
• InChIKey: ZQAZCTYRWOGGTO-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.44
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 167890682) is 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid is C#CCCC1(CCC(=O)N2CCCC2c2nc(C(=O)O)c(C)s2)N=N1.

What is the InChIKey of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?

The InChIKey is ZQAZCTYRWOGGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-4-8-17(19-20-17)9-7-13(22)21-10-5-6-12(21)15-18-14(16(23)24)11(2)25-15/h1,12H,4-10H2,2H3,(H,23,24).

What are the key properties of 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?

2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167890682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).