1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C26H26F3N7O3S — CID 130417576

About 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 130417576) has the molecular formula C26H26F3N7O3S and a molecular weight of 573.60 g/mol. Its IUPAC name is 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 130417576
• Molecular Formula: C26H26F3N7O3S
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.18
• IUPAC Name: 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(F)(F)F)nc3)cc(-c3cc(CN4CC(OC)C4)ccn3)c2s1
• InChI: InChI=1S/C26H26F3N7O3S/c1-3-30-24(38)35-25-34-20-8-15(16-9-32-23(33-10-16)22(37)26(27,28)29)7-18(21(20)40-25)19-6-14(4-5-31-19)11-36-12-17(13-36)39-2/h4-10,17,22,37H,3,11-13H2,1-2H3,(H2,30,34,35,38)
• InChIKey: UJSUIHWWDMKUEE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 130417576) is 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(F)(F)F)nc3)cc(-c3cc(CN4CC(OC)C4)ccn3)c2s1.

What is the InChIKey of 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is UJSUIHWWDMKUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O3S/c1-3-30-24(38)35-25-34-20-8-15(16-9-32-23(33-10-16)22(37)26(27,28)29)7-18(21(20)40-25)19-6-14(4-5-31-19)11-36-12-17(13-36)39-2/h4-10,17,22,37H,3,11-13H2,1-2H3,(H2,30,34,35,38).

What are the key properties of 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 573.60 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[7-[4-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 130417576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).