2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine

C26H28N4O2S — CID 71292965

About 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine

2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 71292965) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
• PubChem CID: 71292965
• Molecular Formula: C26H28N4O2S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.19
• IUPAC Name: 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
• SMILES: Cc1cc(C)n(CCNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1
• InChI: InChI=1S/C26H28N4O2S/c1-18-14-19(2)30(29-18)13-12-27-16-23-17-28-26(33-23)31-22-9-11-25-21(15-22)8-10-24(32-25)20-6-4-3-5-7-20/h3-7,9,11,14-15,17,24,27H,8,10,12-13,16H2,1-2H3
• InChIKey: VBISRQJCUZZJSN-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?

The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine (CID 71292965) is 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine.

What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?

The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine is Cc1cc(C)n(CCNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1.

What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?

The InChIKey is VBISRQJCUZZJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-18-14-19(2)30(29-18)13-12-27-16-23-17-28-26(33-23)31-22-9-11-25-21(15-22)8-10-24(32-25)20-6-4-3-5-7-20/h3-7,9,11,14-15,17,24,27H,8,10,12-13,16H2,1-2H3.

What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?

2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 460.60 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 71292965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).