1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea

C28H30N6O4S — CID 159645201

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea (PubChem CID 159645201) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
• PubChem CID: 159645201
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCC5CCCCO5)ccc34)cc2)no1
• InChI: InChI=1S/C28H30N6O4S/c1-28(2,3)22-14-23(33-38-22)31-26(35)29-18-9-7-17(8-10-18)20-15-34-21-11-12-24(32-25(21)39-27(34)30-20)37-16-19-6-4-5-13-36-19/h7-12,14-15,19H,4-6,13,16H2,1-3H3,(H2,29,31,33,35)
• InChIKey: MQWGXXLIGUDVQE-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 115.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea (CID 159645201) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCC5CCCCO5)ccc34)cc2)no1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea?

The InChIKey is MQWGXXLIGUDVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-28(2,3)22-14-23(33-38-22)31-26(35)29-18-9-7-17(8-10-18)20-15-34-21-11-12-24(32-25(21)39-27(34)30-20)37-16-19-6-4-5-13-36-19/h7-12,14-15,19H,4-6,13,16H2,1-3H3,(H2,29,31,33,35).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea has a molecular weight of 546.65 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(oxan-2-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea is sourced from PubChem (CID 159645201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).