1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea

C20H20N6O2S — CID 86884444

About 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea

1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea (PubChem CID 86884444) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
• PubChem CID: 86884444
• Molecular Formula: C20H20N6O2S
• Molecular Weight: 408.49 g/mol
• Exact Mass: 408.14
• IUPAC Name: 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
• SMILES: N#Cc1ccc(N2CCC(NC(=O)NCc3coc(-c4cccs4)n3)CC2)nc1
• InChI: InChI=1S/C20H20N6O2S/c21-10-14-3-4-18(22-11-14)26-7-5-15(6-8-26)25-20(27)23-12-16-13-28-19(24-16)17-2-1-9-29-17/h1-4,9,11,13,15H,5-8,12H2,(H2,23,25,27)
• InChIKey: ARXGTRQNYGEFCH-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 107.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?

The IUPAC name of 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea (CID 86884444) is 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea.

What is the SMILES notation for 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?

The canonical SMILES for 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea is N#Cc1ccc(N2CCC(NC(=O)NCc3coc(-c4cccs4)n3)CC2)nc1.

What is the InChIKey of 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?

The InChIKey is ARXGTRQNYGEFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c21-10-14-3-4-18(22-11-14)26-7-5-15(6-8-26)25-20(27)23-12-16-13-28-19(24-16)17-2-1-9-29-17/h1-4,9,11,13,15H,5-8,12H2,(H2,23,25,27).

What are the key properties of 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea?

1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea has a molecular weight of 408.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea is sourced from PubChem (CID 86884444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).