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

C29H33N7O4S — CID 123889033

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(3-methylmorpholin-4-yl)ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
SMILESCC1COCCN1CCOc1ccc2c(n1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C29H33N7O4S/c1-18-17-38-13-11-35(18)12-14-39-25-10-9-22-26(33-25)41-28-31-21(16-36(22)28)19-5-7-20(8-6-19)30-27(37)32-24-15-23(40-34-24)29(2,3)4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H2,30,32,34,37)
InChIKeyXBWXSGRMZNOKGI-UHFFFAOYSA-N
MW575.70 g/mol
LogP5.64
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(3-methylmorpholin-4-yl)ethoxy]-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-(3-methylmorpholin-4-yl)ethoxy]-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 123889033) has the molecular formula C29H33N7O4S and a molecular weight of 575.70 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(3-methylmorpholin-4-yl)ethoxy]-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-(3-methylmorpholin-4-yl)ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
PubChem CID123889033
Molecular FormulaC29H33N7O4S
Molecular Weight575.70 g/mol
Exact Mass575.23
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(3-methylmorpholin-4-yl)ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
SMILESCC1COCCN1CCOc1ccc2c(n1)sc1nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C29H33N7O4S/c1-18-17-38-13-11-35(18)12-14-39-25-10-9-22-26(33-25)41-28-31-21(16-36(22)28)19-5-7-20(8-6-19)30-27(37)32-24-15-23(40-34-24)29(2,3)4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H2,30,32,34,37)
InChIKeyXBWXSGRMZNOKGI-UHFFFAOYSA-N
XLogP5.64
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(3-methylmorpholin-4-yl)ethoxy]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(3-methylmorpholin-4-yl)ethoxy]-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-(3-methylmorpholin-4-yl)ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea (CID 123889033) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(3-methylmorpholin-4-yl)ethoxy]-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-(3-methylmorpholin-4-yl)ethoxy]-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-(3-methylmorpholin-4-yl)ethoxy]-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea is CC1COCCN1CCOc1ccc2c(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-(3-methylmorpholin-4-yl)ethoxy]-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 XBWXSGRMZNOKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4S/c1-18-17-38-13-11-35(18)12-14-39-25-10-9-22-26(33-25)41-28-31-21(16-36(22)28)19-5-7-20(8-6-19)30-27(37)32-24-15-23(40-34-24)29(2,3)4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H2,30,32,34,37).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(3-methylmorpholin-4-yl)ethoxy]-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-(3-methylmorpholin-4-yl)ethoxy]-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 575.70 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 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-[10-[2-(3-methylmorpholin-4-yl)ethoxy]-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 123889033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).