2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol

C26H26N4O2S — CID 169196646

About 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol

2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol (PubChem CID 169196646) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol
• PubChem CID: 169196646
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol
• SMILES: CC(C)(O)c1cccc(Nc2cc(Oc3sc(NC4CC4)nc3-c3ccccc3)ccn2)c1
• InChI: InChI=1S/C26H26N4O2S/c1-26(2,31)18-9-6-10-20(15-18)28-22-16-21(13-14-27-22)32-24-23(17-7-4-3-5-8-17)30-25(33-24)29-19-11-12-19/h3-10,13-16,19,31H,11-12H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: TXWXLBHNMPBHAG-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 79.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol?

The IUPAC name of 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol (CID 169196646) is 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol.

What is the SMILES notation for 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol?

The canonical SMILES for 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol is CC(C)(O)c1cccc(Nc2cc(Oc3sc(NC4CC4)nc3-c3ccccc3)ccn2)c1.

What is the InChIKey of 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol?

The InChIKey is TXWXLBHNMPBHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-26(2,31)18-9-6-10-20(15-18)28-22-16-21(13-14-27-22)32-24-23(17-7-4-3-5-8-17)30-25(33-24)29-19-11-12-19/h3-10,13-16,19,31H,11-12H2,1-2H3,(H,27,28)(H,29,30).

What are the key properties of 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol?

2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol has a molecular weight of 458.59 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[[2-(cyclopropylamino)-4-phenyl-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 169196646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).