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

C30H34N8O3S — CID 123332653

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(7-methyl-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
SMILESCC1C2CN(CCOc3ccc4c(n3)sc3nc(-c5ccc(NC(=O)Nc6cc(C(C)(C)C)on6)cc5)cn34)C1CN2
InChIInChI=1S/C30H34N8O3S/c1-17-20-15-37(23(17)14-31-20)11-12-40-26-10-9-22-27(35-26)42-29-33-21(16-38(22)29)18-5-7-19(8-6-18)32-28(39)34-25-13-24(41-36-25)30(2,3)4/h5-10,13,16-17,20,23,31H,11-12,14-15H2,1-4H3,(H2,32,34,36,39)
InChIKeyMXGDEBNEPBTTMB-UHFFFAOYSA-N
MW586.72 g/mol
LogP5.21
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(7-methyl-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-(7-methyl-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 123332653) has the molecular formula C30H34N8O3S and a molecular weight of 586.72 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(7-methyl-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-(7-methyl-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 CID123332653
Molecular FormulaC30H34N8O3S
Molecular Weight586.72 g/mol
Exact Mass586.25
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(7-methyl-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
SMILESCC1C2CN(CCOc3ccc4c(n3)sc3nc(-c5ccc(NC(=O)Nc6cc(C(C)(C)C)on6)cc5)cn34)C1CN2
InChIInChI=1S/C30H34N8O3S/c1-17-20-15-37(23(17)14-31-20)11-12-40-26-10-9-22-27(35-26)42-29-33-21(16-38(22)29)18-5-7-19(8-6-18)32-28(39)34-25-13-24(41-36-25)30(2,3)4/h5-10,13,16-17,20,23,31H,11-12,14-15H2,1-4H3,(H2,32,34,36,39)
InChIKeyMXGDEBNEPBTTMB-UHFFFAOYSA-N
XLogP5.21
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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-(7-methyl-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-(7-methyl-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 123332653) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(7-methyl-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-(7-methyl-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-(7-methyl-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 CC1C2CN(CCOc3ccc4c(n3)sc3nc(-c5ccc(NC(=O)Nc6cc(C(C)(C)C)on6)cc5)cn34)C1CN2.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(7-methyl-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 MXGDEBNEPBTTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3S/c1-17-20-15-37(23(17)14-31-20)11-12-40-26-10-9-22-27(35-26)42-29-33-21(16-38(22)29)18-5-7-19(8-6-18)32-28(39)34-25-13-24(41-36-25)30(2,3)4/h5-10,13,16-17,20,23,31H,11-12,14-15H2,1-4H3,(H2,32,34,36,39).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[10-[2-(7-methyl-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-(7-methyl-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 586.72 g/mol, XLogP of 5.21, 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-(7-methyl-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 123332653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).