1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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

C29H32N8O3S — CID 71598723

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCCN5C[C@@H]6C[C@H]5CN6)ccc34)cc2)no1
InChIInChI=1S/C29H32N8O3S/c1-29(2,3)23-13-24(35-40-23)33-27(38)31-18-6-4-17(5-7-18)21-16-37-22-8-9-25(34-26(22)41-28(37)32-21)39-11-10-36-15-19-12-20(36)14-30-19/h4-9,13,16,19-20,30H,10-12,14-15H2,1-3H3,(H2,31,33,35,38)/t19-,20-/m0/s1
InChIKeyIYHKDIZOWVUTEO-PMACEKPBSA-N
MW572.70 g/mol
LogP4.97
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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 71598723) has the molecular formula C29H32N8O3S and a molecular weight of 572.70 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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 CID71598723
Molecular FormulaC29H32N8O3S
Molecular Weight572.70 g/mol
Exact Mass572.23
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCCN5C[C@@H]6C[C@H]5CN6)ccc34)cc2)no1
InChIInChI=1S/C29H32N8O3S/c1-29(2,3)23-13-24(35-40-23)33-27(38)31-18-6-4-17(5-7-18)21-16-37-22-8-9-25(34-26(22)41-28(37)32-21)39-11-10-36-15-19-12-20(36)14-30-19/h4-9,13,16,19-20,30H,10-12,14-15H2,1-3H3,(H2,31,33,35,38)/t19-,20-/m0/s1
InChIKeyIYHKDIZOWVUTEO-PMACEKPBSA-N
XLogP4.97
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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 71598723) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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 CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3nc(OCCN5C[C@@H]6C[C@H]5CN6)ccc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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 IYHKDIZOWVUTEO-PMACEKPBSA-N. The full InChI is InChI=1S/C29H32N8O3S/c1-29(2,3)23-13-24(35-40-23)33-27(38)31-18-6-4-17(5-7-18)21-16-37-22-8-9-25(34-26(22)41-28(37)32-21)39-11-10-36-15-19-12-20(36)14-30-19/h4-9,13,16,19-20,30H,10-12,14-15H2,1-3H3,(H2,31,33,35,38)/t19-,20-/m0/s1.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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 572.70 g/mol, XLogP of 4.97, 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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-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 71598723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).