2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide

C26H36FN5O4S — CID 10208842

About 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide

2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide (PubChem CID 10208842) has the molecular formula C26H36FN5O4S and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
• PubChem CID: 10208842
• Molecular Formula: C26H36FN5O4S
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
• SMILES: CSc1nnc(C(=O)C(CC(C)C)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2ccc(F)cc2CN(C)C)o1
• InChI: InChI=1S/C26H36FN5O4S/c1-15(2)12-21(22(33)25-30-31-26(36-25)37-5)29-24(35)19-8-6-7-9-20(19)28-23(34)18-11-10-17(27)13-16(18)14-32(3)4/h10-11,13,15,19-21H,6-9,12,14H2,1-5H3,(H,28,34)(H,29,35)/t19-,20+,21?/m1/s1
• InChIKey: CPJAQSDJNNYXMC-PDYHCXRVSA-N
• XLogP: 3.69
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?

The IUPAC name of 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide (CID 10208842) is 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide.

What is the SMILES notation for 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?

The canonical SMILES for 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide is CSc1nnc(C(=O)C(CC(C)C)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2ccc(F)cc2CN(C)C)o1.

What is the InChIKey of 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?

The InChIKey is CPJAQSDJNNYXMC-PDYHCXRVSA-N. The full InChI is InChI=1S/C26H36FN5O4S/c1-15(2)12-21(22(33)25-30-31-26(36-25)37-5)29-24(35)19-8-6-7-9-20(19)28-23(34)18-11-10-17(27)13-16(18)14-32(3)4/h10-11,13,15,19-21H,6-9,12,14H2,1-5H3,(H,28,34)(H,29,35)/t19-,20+,21?/m1/s1.

What are the key properties of 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide?

2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 533.67 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(dimethylamino)methyl]-4-fluoro-N-[(1S,2R)-2-[[4-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 10208842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).