1-ethyl-3-[7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C26H29N7O3S — CID 71765525

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

1-ethyl-3-[7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 71765525) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is 1-ethyl-3-[7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 71765525
• Molecular Formula: C26H29N7O3S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-ethyl-3-[7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(O)C4)ccn3)c2s1
• InChI: InChI=1S/C26H29N7O3S/c1-4-27-24(35)32-25-31-21-9-16(17-10-29-23(30-11-17)26(2,3)36)8-19(22(21)37-25)20-7-15(5-6-28-20)12-33-13-18(34)14-33/h5-11,18,34,36H,4,12-14H2,1-3H3,(H2,27,31,32,35)
• InChIKey: VRZKBSWJPUKXHM-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 136.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 71765525) is 1-ethyl-3-[7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

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

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

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

The InChIKey is VRZKBSWJPUKXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-4-27-24(35)32-25-31-21-9-16(17-10-29-23(30-11-17)26(2,3)36)8-19(22(21)37-25)20-7-15(5-6-28-20)12-33-13-18(34)14-33/h5-11,18,34,36H,4,12-14H2,1-3H3,(H2,27,31,32,35).

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

1-ethyl-3-[7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 519.63 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).