1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C29H32N6O4S — CID 52935735

About 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 52935735) has the molecular formula C29H32N6O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• PubChem CID: 52935735
• Molecular Formula: C29H32N6O4S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.30
• IUPAC Name: 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• SMILES: [2H]C1OC([2H])C([2H])N(CCOc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])on5)cc4)cn23)C1[2H]
• InChI: InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)/i1D3,2D3,3D3,10D,11D,13D,14D
• InChIKey: CVWXJKQAOSCOAB-NRDBOSGGSA-N
• XLogP: 5.86
• TPSA: 106.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The IUPAC name of 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 52935735) is 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

What is the SMILES notation for 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The canonical SMILES for 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is [2H]C1OC([2H])C([2H])N(CCOc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])on5)cc4)cn23)C1[2H].

What is the InChIKey of 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The InChIKey is CVWXJKQAOSCOAB-NRDBOSGGSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)/i1D3,2D3,3D3,10D,11D,13D,14D.

What are the key properties of 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 573.76 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 52935735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).