prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C22H26N6O3S2 — CID 46305761

About prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 46305761) has the molecular formula C22H26N6O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 46305761
• Molecular Formula: C22H26N6O3S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.15
• IUPAC Name: prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(NC(=O)C(CC)n2c(N)nnc2SCCc2ccccc2)nc1C
• InChI: InChI=1S/C22H26N6O3S2/c1-4-12-31-19(30)17-14(3)24-21(33-17)25-18(29)16(5-2)28-20(23)26-27-22(28)32-13-11-15-9-7-6-8-10-15/h4,6-10,16H,1,5,11-13H2,2-3H3,(H2,23,26)(H,24,25,29)
• InChIKey: YFRPANDTNCKOPM-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 46305761) is prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)C(CC)n2c(N)nnc2SCCc2ccccc2)nc1C.

What is the InChIKey of prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is YFRPANDTNCKOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S2/c1-4-12-31-19(30)17-14(3)24-21(33-17)25-18(29)16(5-2)28-20(23)26-27-22(28)32-13-11-15-9-7-6-8-10-15/h4,6-10,16H,1,5,11-13H2,2-3H3,(H2,23,26)(H,24,25,29).

What are the key properties of prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46305761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).