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

C26H27N7O3S — CID 71610533

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

1-[4-[10-(azetidin-3-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 71610533) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 1-[4-[10-(azetidin-3-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[10-(azetidin-3-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• PubChem CID: 71610533
• Molecular Formula: C26H27N7O3S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.19
• IUPAC Name: 1-[4-[10-(azetidin-3-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCC5CNC5)ccc34)cc2)no1
• InChI: InChI=1S/C26H27N7O3S/c1-26(2,3)20-10-21(32-36-20)30-24(34)28-17-6-4-16(5-7-17)18-13-33-19-8-9-22(35-14-15-11-27-12-15)31-23(19)37-25(33)29-18/h4-10,13,15,27H,11-12,14H2,1-3H3,(H2,28,30,32,34)
• InChIKey: DLIPQLMHACEXDZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 118.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[10-(azetidin-3-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 71610533) is 1-[4-[10-(azetidin-3-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

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

The canonical SMILES for 1-[4-[10-(azetidin-3-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCC5CNC5)ccc34)cc2)no1.

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

The InChIKey is DLIPQLMHACEXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-26(2,3)20-10-21(32-36-20)30-24(34)28-17-6-4-16(5-7-17)18-13-33-19-8-9-22(35-14-15-11-27-12-15)31-23(19)37-25(33)29-18/h4-10,13,15,27H,11-12,14H2,1-3H3,(H2,28,30,32,34).

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

1-[4-[10-(azetidin-3-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 517.62 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[10-(azetidin-3-ylmethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 71610533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).