1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one

C32H33N5O4S — CID 158151742

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one (PubChem CID 158151742) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one
• PubChem CID: 158151742
• Molecular Formula: C32H33N5O4S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.23
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one
• SMILES: CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3cn4c(n3)sc3cc(OCCN5CCOCC5)cnc34)cc2)no1
• InChI: InChI=1S/C32H33N5O4S/c1-32(2,3)29-18-25(35-41-29)17-26(38)16-23-6-4-22(5-7-23)8-9-24-21-37-30-28(42-31(37)34-24)19-27(20-33-30)40-15-12-36-10-13-39-14-11-36/h4-7,18-21H,10-17H2,1-3H3
• InChIKey: FVESNXNVZWJGEP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 94.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one (CID 158151742) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one is CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3cn4c(n3)sc3cc(OCCN5CCOCC5)cnc34)cc2)no1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one?

The InChIKey is FVESNXNVZWJGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-32(2,3)29-18-25(35-41-29)17-26(38)16-23-6-4-22(5-7-23)8-9-24-21-37-30-28(42-31(37)34-24)19-27(20-33-30)40-15-12-36-10-13-39-14-11-36/h4-7,18-21H,10-17H2,1-3H3.

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one has a molecular weight of 583.71 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one is sourced from PubChem (CID 158151742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).