1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane

C34H43N7O5S2 — CID 144998040

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane
SMILESCC.CC.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cn4c(n3)sc3cc(OCCN5CCS(=O)(=O)CC5)cnc34)cc2)no1
InChIInChI=1S/C30H31N7O5S2.2C2H6/c1-30(2,3)25-17-26(35-42-25)34-28(38)32-21-7-4-20(5-8-21)6-9-22-19-37-27-24(43-29(37)33-22)16-23(18-31-27)41-13-10-36-11-14-44(39,40)15-12-36;2*1-2/h4-5,7-8,16-19H,10-15H2,1-3H3,(H2,32,34,35,38);2*1-2H3
InChIKeyZOXNLJLEDZGBFL-UHFFFAOYSA-N
MW693.90 g/mol
LogP6.43
Rot. Bonds6

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane (PubChem CID 144998040) has the molecular formula C34H43N7O5S2 and a molecular weight of 693.90 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane
PubChem CID144998040
Molecular FormulaC34H43N7O5S2
Molecular Weight693.90 g/mol
Exact Mass693.28
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane
SMILESCC.CC.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cn4c(n3)sc3cc(OCCN5CCS(=O)(=O)CC5)cnc34)cc2)no1
InChIInChI=1S/C30H31N7O5S2.2C2H6/c1-30(2,3)25-17-26(35-42-25)34-28(38)32-21-7-4-20(5-8-21)6-9-22-19-37-27-24(43-29(37)33-22)16-23(18-31-27)41-13-10-36-11-14-44(39,40)15-12-36;2*1-2/h4-5,7-8,16-19H,10-15H2,1-3H3,(H2,32,34,35,38);2*1-2H3
InChIKeyZOXNLJLEDZGBFL-UHFFFAOYSA-N
XLogP6.43
TPSA143.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.90
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane with MolForge

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]urea
CID 118669372
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-(2-morpholin-4-ylethoxy)-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]propan-2-one
CID 158151742
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;ethane
CID 144997954
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[2-iodo-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethynyl]phenyl]urea
CID 139417936
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]ethynyl]phenyl]urea
CID 118669368
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
CID 25235536
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 24889216
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane
CID 142385766
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethynyl]phenyl]urea
CID 129060843
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]ethynyl]phenyl]propan-2-one
CID 159500626
benzenesulfonic acid;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 25234923
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-fluoro-3-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(2-piperidin-1-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[6-(3-piperidin-1-ylpropoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(3-piperidin-1-ylpropoxy)imidazo[1,2-a]pyridin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethynyl]phenyl]urea
CID 160971755

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane (CID 144998040) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane is CC.CC.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cn4c(n3)sc3cc(OCCN5CCS(=O)(=O)CC5)cnc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane?
The InChIKey is ZOXNLJLEDZGBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O5S2.2C2H6/c1-30(2,3)25-17-26(35-42-25)34-28(38)32-21-7-4-20(5-8-21)6-9-22-19-37-27-24(43-29(37)33-22)16-23(18-31-27)41-13-10-36-11-14-44(39,40)15-12-36;2*1-2/h4-5,7-8,16-19H,10-15H2,1-3H3,(H2,32,34,35,38);2*1-2H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane has a molecular weight of 693.90 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[10-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-7-thia-2,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-4-yl]ethynyl]phenyl]urea;ethane is sourced from PubChem (CID 144998040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).