1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C26H29N7O4S2 — CID 118280515

About 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118280515) has the molecular formula C26H29N7O4S2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 118280515
• Molecular Formula: C26H29N7O4S2
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.17
• IUPAC Name: 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C[C@H]4CCCCO4)nc3)cc(-c3ccc(C)cn3)c2s1
• InChI: InChI=1S/C26H29N7O4S2/c1-3-27-25(34)32-26-31-22-11-17(10-20(23(22)38-26)21-8-7-16(2)12-28-21)18-13-29-24(30-14-18)33-39(35,36)15-19-6-4-5-9-37-19/h7-8,10-14,19H,3-6,9,15H2,1-2H3,(H,29,30,33)(H2,27,31,32,34)/t19-/m1/s1
• InChIKey: JKKVGMNMYGLOKK-LJQANCHMSA-N
• XLogP: 4.58
• TPSA: 148.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 118280515) is 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

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

The canonical SMILES for 1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C[C@H]4CCCCO4)nc3)cc(-c3ccc(C)cn3)c2s1.

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

The InChIKey is JKKVGMNMYGLOKK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29N7O4S2/c1-3-27-25(34)32-26-31-22-11-17(10-20(23(22)38-26)21-8-7-16(2)12-28-21)18-13-29-24(30-14-18)33-39(35,36)15-19-6-4-5-9-37-19/h7-8,10-14,19H,3-6,9,15H2,1-2H3,(H,29,30,33)(H2,27,31,32,34)/t19-/m1/s1.

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

1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 567.70 g/mol, XLogP of 4.58, 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-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118280515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).