1-[5-(2-deuteriopropan-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

C28H30N6O4S — CID 52936147

About 1-[5-(2-deuteriopropan-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-(2-deuteriopropan-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 52936147) has the molecular formula C28H30N6O4S and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-[5-(2-deuteriopropan-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-(2-deuteriopropan-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: 52936147
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.21
• IUPAC Name: 1-[5-(2-deuteriopropan-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(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
• InChI: InChI=1S/C28H30N6O4S/c1-18(2)24-16-26(32-38-24)31-27(35)29-20-5-3-19(4-6-20)22-17-34-23-8-7-21(15-25(23)39-28(34)30-22)37-14-11-33-9-12-36-13-10-33/h3-8,15-18H,9-14H2,1-2H3,(H2,29,31,32,35)/i18D
• InChIKey: VUGGPSOAZIQJMF-VAAKKRCDSA-N
• XLogP: 5.68
• TPSA: 106.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-deuteriopropan-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-(2-deuteriopropan-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 52936147) is 1-[5-(2-deuteriopropan-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-(2-deuteriopropan-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-(2-deuteriopropan-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(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1.

What is the InChIKey of 1-[5-(2-deuteriopropan-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 VUGGPSOAZIQJMF-VAAKKRCDSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-18(2)24-16-26(32-38-24)31-27(35)29-20-5-3-19(4-6-20)22-17-34-23-8-7-21(15-25(23)39-28(34)30-22)37-14-11-33-9-12-36-13-10-33/h3-8,15-18H,9-14H2,1-2H3,(H2,29,31,32,35)/i18D.

What are the key properties of 1-[5-(2-deuteriopropan-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-(2-deuteriopropan-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 547.66 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-deuteriopropan-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 52936147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).