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

C28H32N8O3S — CID 71612524

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperazin-1-ylethoxy)-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(OCCN5CCNCC5)ccc34)cc2)no1
InChIInChI=1S/C28H32N8O3S/c1-28(2,3)22-16-23(34-39-22)32-26(37)30-19-6-4-18(5-7-19)20-17-36-21-8-9-24(33-25(21)40-27(36)31-20)38-15-14-35-12-10-29-11-13-35/h4-9,16-17,29H,10-15H2,1-3H3,(H2,30,32,34,37)
InChIKeyALKHXFRYGWAGTH-UHFFFAOYSA-N
MW560.68 g/mol
LogP4.82
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperazin-1-ylethoxy)-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-piperazin-1-ylethoxy)-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 71612524) has the molecular formula C28H32N8O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperazin-1-ylethoxy)-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-piperazin-1-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea
PubChem CID71612524
Molecular FormulaC28H32N8O3S
Molecular Weight560.68 g/mol
Exact Mass560.23
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperazin-1-ylethoxy)-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(OCCN5CCNCC5)ccc34)cc2)no1
InChIInChI=1S/C28H32N8O3S/c1-28(2,3)22-16-23(34-39-22)32-26(37)30-19-6-4-18(5-7-19)20-17-36-21-8-9-24(33-25(21)40-27(36)31-20)38-15-14-35-12-10-29-11-13-35/h4-9,16-17,29H,10-15H2,1-3H3,(H2,30,32,34,37)
InChIKeyALKHXFRYGWAGTH-UHFFFAOYSA-N
XLogP4.82
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperazin-1-ylethoxy)-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-piperazin-1-ylethoxy)-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-piperazin-1-ylethoxy)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]phenyl]urea (CID 71612524) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperazin-1-ylethoxy)-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-piperazin-1-ylethoxy)-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-piperazin-1-ylethoxy)-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(OCCN5CCNCC5)ccc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperazin-1-ylethoxy)-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 ALKHXFRYGWAGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3S/c1-28(2,3)22-16-23(34-39-22)32-26(37)30-19-6-4-18(5-7-19)20-17-36-21-8-9-24(33-25(21)40-27(36)31-20)38-15-14-35-12-10-29-11-13-35/h4-9,16-17,29H,10-15H2,1-3H3,(H2,30,32,34,37).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-(2-piperazin-1-ylethoxy)-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-piperazin-1-ylethoxy)-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 560.68 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 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-piperazin-1-ylethoxy)-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 71612524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).