1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide

C26H35FN4O4S — CID 46351689

About 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide

1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide (PubChem CID 46351689) has the molecular formula C26H35FN4O4S and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
• PubChem CID: 46351689
• Molecular Formula: C26H35FN4O4S
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.24
• IUPAC Name: 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
• SMILES: Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)NCCN2CCC(C)CC2)CC1
• InChI: InChI=1S/C26H35FN4O4S/c1-19-9-14-30(15-10-19)18-13-28-26(32)22-11-16-31(17-12-22)36(33,34)25-20(2)29-35-24(25)8-7-21-5-3-4-6-23(21)27/h3-8,19,22H,9-18H2,1-2H3,(H,28,32)/b8-7+
• InChIKey: RXXZHPRWWZWFRM-BQYQJAHWSA-N
• XLogP: 3.54
• TPSA: 95.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide (CID 46351689) is 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide is Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)NCCN2CCC(C)CC2)CC1.

What is the InChIKey of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide?

The InChIKey is RXXZHPRWWZWFRM-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H35FN4O4S/c1-19-9-14-30(15-10-19)18-13-28-26(32)22-11-16-31(17-12-22)36(33,34)25-20(2)29-35-24(25)8-7-21-5-3-4-6-23(21)27/h3-8,19,22H,9-18H2,1-2H3,(H,28,32)/b8-7+.

What are the key properties of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide?

1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46351689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).