1-[5-(1,1,1,3,3,3-hexadeuterio-2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C28H29FN6O4S — CID 52933180

About 1-[5-(1,1,1,3,3,3-hexadeuterio-2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-[5-(1,1,1,3,3,3-hexadeuterio-2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 52933180) has the molecular formula C28H29FN6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is 1-[5-(1,1,1,3,3,3-hexadeuterio-2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)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-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• PubChem CID: 52933180
• Molecular Formula: C28H29FN6O4S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.23
• IUPAC Name: 1-[5-(1,1,1,3,3,3-hexadeuterio-2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
• SMILES: [2H]C([2H])([2H])C(F)(c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1)C([2H])([2H])[2H]
• InChI: InChI=1S/C28H29FN6O4S/c1-28(2,29)24-16-25(33-39-24)32-26(36)30-19-5-3-18(4-6-19)21-17-35-22-8-7-20(15-23(22)40-27(35)31-21)38-14-11-34-9-12-37-13-10-34/h3-8,15-17H,9-14H2,1-2H3,(H2,30,32,33,36)/i1D3,2D3
• InChIKey: OYBNTEJIMQAAER-WFGJKAKNSA-N
• XLogP: 5.76
• TPSA: 106.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	5.76
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-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)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-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 52933180) is 1-[5-(1,1,1,3,3,3-hexadeuterio-2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)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-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)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-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is [2H]C([2H])([2H])C(F)(c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1)C([2H])([2H])[2H].

What is the InChIKey of 1-[5-(1,1,1,3,3,3-hexadeuterio-2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

The InChIKey is OYBNTEJIMQAAER-WFGJKAKNSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-28(2,29)24-16-25(33-39-24)32-26(36)30-19-5-3-18(4-6-19)21-17-35-22-8-7-20(15-23(22)40-27(35)31-21)38-14-11-34-9-12-37-13-10-34/h3-8,15-17H,9-14H2,1-2H3,(H2,30,32,33,36)/i1D3,2D3.

What are the key properties of 1-[5-(1,1,1,3,3,3-hexadeuterio-2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?

1-[5-(1,1,1,3,3,3-hexadeuterio-2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 570.68 g/mol, XLogP of 5.76, 10 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-fluoropropan-2-yl)-1,2-oxazol-3-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 52933180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).