1-ethyl-3-[5-[2-(2-hydroxyethyl)pyrimidin-5-yl]-7-[4-(oxolan-2-ylmethoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea

C26H28N6O4S — CID 118280610

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

1-ethyl-3-[5-[2-(2-hydroxyethyl)pyrimidin-5-yl]-7-[4-(oxolan-2-ylmethoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118280610) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(2-hydroxyethyl)pyrimidin-5-yl]-7-[4-(oxolan-2-ylmethoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[2-(2-hydroxyethyl)pyrimidin-5-yl]-7-[4-(oxolan-2-ylmethoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 118280610
• Molecular Formula: C26H28N6O4S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-ethyl-3-[5-[2-(2-hydroxyethyl)pyrimidin-5-yl]-7-[4-(oxolan-2-ylmethoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(CCO)nc3)cc(-c3cc(OCC4CCCO4)ccn3)c2s1
• InChI: InChI=1S/C26H28N6O4S/c1-2-27-25(34)32-26-31-22-11-16(17-13-29-23(6-8-33)30-14-17)10-20(24(22)37-26)21-12-18(5-7-28-21)36-15-19-4-3-9-35-19/h5,7,10-14,19,33H,2-4,6,8-9,15H2,1H3,(H2,27,31,32,34)
• InChIKey: SAABVLSFKHZHRS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 131.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[5-[2-(2-hydroxyethyl)pyrimidin-5-yl]-7-[4-(oxolan-2-ylmethoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 118280610) is 1-ethyl-3-[5-[2-(2-hydroxyethyl)pyrimidin-5-yl]-7-[4-(oxolan-2-ylmethoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.

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

The canonical SMILES for 1-ethyl-3-[5-[2-(2-hydroxyethyl)pyrimidin-5-yl]-7-[4-(oxolan-2-ylmethoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(CCO)nc3)cc(-c3cc(OCC4CCCO4)ccn3)c2s1.

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

The InChIKey is SAABVLSFKHZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-2-27-25(34)32-26-31-22-11-16(17-13-29-23(6-8-33)30-14-17)10-20(24(22)37-26)21-12-18(5-7-28-21)36-15-19-4-3-9-35-19/h5,7,10-14,19,33H,2-4,6,8-9,15H2,1H3,(H2,27,31,32,34).

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

1-ethyl-3-[5-[2-(2-hydroxyethyl)pyrimidin-5-yl]-7-[4-(oxolan-2-ylmethoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 520.62 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[2-(2-hydroxyethyl)pyrimidin-5-yl]-7-[4-(oxolan-2-ylmethoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118280610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).