1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(4-methyl-4,7-diazaspiro[2.5]octan-7-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

C31H36N8O3S — CID 71610673

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(4-methyl-4,7-diazaspiro[2.5]octan-7-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
SMILESCN1CCN(CCOc2ccc3c(n2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC12CC2
InChIInChI=1S/C31H36N8O3S/c1-30(2,3)24-17-25(36-42-24)34-28(40)32-21-7-5-20(6-8-21)22-18-39-23-9-10-26(35-27(23)43-29(39)33-22)41-16-15-38-14-13-37(4)31(19-38)11-12-31/h5-10,17-18H,11-16,19H2,1-4H3,(H2,32,34,36,40)
InChIKeyWKDQXVGFWXWODG-UHFFFAOYSA-N
MW600.75 g/mol
LogP5.70
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-(4-methyl-4,7-diazaspiro[2.5]octan-7-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 71610673) has the molecular formula C31H36N8O3S and a molecular weight of 600.75 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-(4-methyl-4,7-diazaspiro[2.5]octan-7-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 CID71610673
Molecular FormulaC31H36N8O3S
Molecular Weight600.75 g/mol
Exact Mass600.26
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(4-methyl-4,7-diazaspiro[2.5]octan-7-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
SMILESCN1CCN(CCOc2ccc3c(n2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC12CC2
InChIInChI=1S/C31H36N8O3S/c1-30(2,3)24-17-25(36-42-24)34-28(40)32-21-7-5-20(6-8-21)22-18-39-23-9-10-26(35-27(23)43-29(39)33-22)41-16-15-38-14-13-37(4)31(19-38)11-12-31/h5-10,17-18H,11-16,19H2,1-4H3,(H2,32,34,36,40)
InChIKeyWKDQXVGFWXWODG-UHFFFAOYSA-N
XLogP5.70
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(4-methyl-4,7-diazaspiro[2.5]octan-7-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

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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-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-(4-methyl-4,7-diazaspiro[2.5]octan-7-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 71610673) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-(4-methyl-4,7-diazaspiro[2.5]octan-7-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 CN1CCN(CCOc2ccc3c(n2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC12CC2.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(4-methyl-4,7-diazaspiro[2.5]octan-7-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 WKDQXVGFWXWODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3S/c1-30(2,3)24-17-25(36-42-24)34-28(40)32-21-7-5-20(6-8-21)22-18-39-23-9-10-26(35-27(23)43-29(39)33-22)41-16-15-38-14-13-37(4)31(19-38)11-12-31/h5-10,17-18H,11-16,19H2,1-4H3,(H2,32,34,36,40).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(4-methyl-4,7-diazaspiro[2.5]octan-7-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-(4-methyl-4,7-diazaspiro[2.5]octan-7-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 600.75 g/mol, XLogP of 5.70, 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-(4-methyl-4,7-diazaspiro[2.5]octan-7-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 71610673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).