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

C26H30N8O2S — CID 71611606

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(dimethylamino)ethylamino]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
SMILESCN(C)CCNc1ccc2c(n1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C26H30N8O2S/c1-26(2,3)20-14-22(32-36-20)31-24(35)28-17-8-6-16(7-9-17)18-15-34-19-10-11-21(27-12-13-33(4)5)30-23(19)37-25(34)29-18/h6-11,14-15H,12-13H2,1-5H3,(H,27,30)(H2,28,31,32,35)
InChIKeyVLXDHZQXEXIGSG-UHFFFAOYSA-N
MW518.65 g/mol
LogP5.51
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-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 71611606) has the molecular formula C26H30N8O2S and a molecular weight of 518.65 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(dimethylamino)ethylamino]-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 Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(dimethylamino)ethylamino]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
PubChem CID71611606
Molecular FormulaC26H30N8O2S
Molecular Weight518.65 g/mol
Exact Mass518.22
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(dimethylamino)ethylamino]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
SMILESCN(C)CCNc1ccc2c(n1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C26H30N8O2S/c1-26(2,3)20-14-22(32-36-20)31-24(35)28-17-8-6-16(7-9-17)18-15-34-19-10-11-21(27-12-13-33(4)5)30-23(19)37-25(34)29-18/h6-11,14-15H,12-13H2,1-5H3,(H,27,30)(H2,28,31,32,35)
InChIKeyVLXDHZQXEXIGSG-UHFFFAOYSA-N
XLogP5.51
TPSA112.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea (CID 71611606) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea is CN(C)CCNc1ccc2c(n1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(dimethylamino)ethylamino]-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 VLXDHZQXEXIGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2S/c1-26(2,3)20-14-22(32-36-20)31-24(35)28-17-8-6-16(7-9-17)18-15-34-19-10-11-21(27-12-13-33(4)5)30-23(19)37-25(34)29-18/h6-11,14-15H,12-13H2,1-5H3,(H,27,30)(H2,28,31,32,35).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-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 518.65 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 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-[2-(dimethylamino)ethylamino]-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 71611606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).