1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide

C19H21N5O4S — CID 56724099

About 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide

1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 56724099) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
• PubChem CID: 56724099
• Molecular Formula: C19H21N5O4S
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.13
• IUPAC Name: 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
• SMILES: Cc1noc(CNC(=O)C2CCN(C(=O)CSc3nc4ccccc4o3)CC2)n1
• InChI: InChI=1S/C19H21N5O4S/c1-12-21-16(28-23-12)10-20-18(26)13-6-8-24(9-7-13)17(25)11-29-19-22-14-4-2-3-5-15(14)27-19/h2-5,13H,6-11H2,1H3,(H,20,26)
• InChIKey: CLKKMFBOANBMLY-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 114.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide (CID 56724099) is 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide is Cc1noc(CNC(=O)C2CCN(C(=O)CSc3nc4ccccc4o3)CC2)n1.

What is the InChIKey of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide?

The InChIKey is CLKKMFBOANBMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-12-21-16(28-23-12)10-20-18(26)13-6-8-24(9-7-13)17(25)11-29-19-22-14-4-2-3-5-15(14)27-19/h2-5,13H,6-11H2,1H3,(H,20,26).

What are the key properties of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide?

1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 415.48 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 56724099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).