[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C21H27N3O4S — CID 55391888

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 55391888) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
• PubChem CID: 55391888
• Molecular Formula: C21H27N3O4S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.17
• IUPAC Name: [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
• SMILES: Cc1cc(CSc2ncccc2C(=O)OCC(=O)NC2CCCC(C)C2C)no1
• InChI: InChI=1S/C21H27N3O4S/c1-13-6-4-8-18(15(13)3)23-19(25)11-27-21(26)17-7-5-9-22-20(17)29-12-16-10-14(2)28-24-16/h5,7,9-10,13,15,18H,4,6,8,11-12H2,1-3H3,(H,23,25)
• InChIKey: MIZCJTBATREETF-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 55391888) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1cc(CSc2ncccc2C(=O)OCC(=O)NC2CCCC(C)C2C)no1.

What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

The InChIKey is MIZCJTBATREETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-13-6-4-8-18(15(13)3)23-19(25)11-27-21(26)17-7-5-9-22-20(17)29-12-16-10-14(2)28-24-16/h5,7,9-10,13,15,18H,4,6,8,11-12H2,1-3H3,(H,23,25).

What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 55391888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).