1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(3-morpholin-4-ylpropoxy)-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 71612157

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(3-morpholin-4-ylpropoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCCCN5CCOCC5)ccc34)cc2)no1
InChIInChI=1S/C29H33N7O4S/c1-29(2,3)23-17-24(34-40-23)32-27(37)30-20-7-5-19(6-8-20)21-18-36-22-9-10-25(33-26(22)41-28(36)31-21)39-14-4-11-35-12-15-38-16-13-35/h5-10,17-18H,4,11-16H2,1-3H3,(H2,30,32,34,37)
InChIKeyOOEKHSNUUKIJRG-UHFFFAOYSA-N
MW575.70 g/mol
LogP5.64
Rot. Bonds8

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-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 71612157) 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-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
PubChem CID71612157
Molecular FormulaC29H33N7O4S
Molecular Weight575.70 g/mol
Exact Mass575.23
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(3-morpholin-4-ylpropoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCCCN5CCOCC5)ccc34)cc2)no1
InChIInChI=1S/C29H33N7O4S/c1-29(2,3)23-17-24(34-40-23)32-27(37)30-20-7-5-19(6-8-20)21-18-36-22-9-10-25(33-26(22)41-28(36)31-21)39-14-4-11-35-12-15-38-16-13-35/h5-10,17-18H,4,11-16H2,1-3H3,(H2,30,32,34,37)
InChIKeyOOEKHSNUUKIJRG-UHFFFAOYSA-N
XLogP5.64
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

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

Computed Properties (RDKit)

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

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea (CID 71612157) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-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(OCCCN5CCOCC5)ccc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(3-morpholin-4-ylpropoxy)-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 OOEKHSNUUKIJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4S/c1-29(2,3)23-17-24(34-40-23)32-27(37)30-20-7-5-19(6-8-20)21-18-36-22-9-10-25(33-26(22)41-28(36)31-21)39-14-4-11-35-12-15-38-16-13-35/h5-10,17-18H,4,11-16H2,1-3H3,(H2,30,32,34,37).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-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, 8 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-(3-morpholin-4-ylpropoxy)-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 71612157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).