1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea

C21H21N7O3S — CID 68640412

About 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea

1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea (PubChem CID 68640412) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea
• PubChem CID: 68640412
• Molecular Formula: C21H21N7O3S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.14
• IUPAC Name: 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea
• SMILES: CCN(CC)C(=O)Nc1cc(-c2nc(C)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1
• InChI: InChI=1S/C21H21N7O3S/c1-4-28(5-2)20(29)25-17-7-15(19-24-12(3)11-32-19)16(10-23-17)13-6-14(9-22-8-13)18-26-27-21(30)31-18/h6-11H,4-5H2,1-3H3,(H,27,30)(H,23,25,29)
• InChIKey: QCOWOLZLGPOGRK-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 129.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea?

The IUPAC name of 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea (CID 68640412) is 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea.

What is the SMILES notation for 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea?

The canonical SMILES for 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea is CCN(CC)C(=O)Nc1cc(-c2nc(C)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1.

What is the InChIKey of 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea?

The InChIKey is QCOWOLZLGPOGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-4-28(5-2)20(29)25-17-7-15(19-24-12(3)11-32-19)16(10-23-17)13-6-14(9-22-8-13)18-26-27-21(30)31-18/h6-11H,4-5H2,1-3H3,(H,27,30)(H,23,25,29).

What are the key properties of 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea?

1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea has a molecular weight of 451.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-diethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]urea is sourced from PubChem (CID 68640412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).