3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid

C24H27NO5S — CID 59820020

About 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid

3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid (PubChem CID 59820020) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid
• PubChem CID: 59820020
• Molecular Formula: C24H27NO5S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.16
• IUPAC Name: 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid
• SMILES: Cc1ccc(-c2nc(CO[C@H]3CCC[C@@H](COc4ccsc4C(=O)O)C3)c(C)o2)cc1
• InChI: InChI=1S/C24H27NO5S/c1-15-6-8-18(9-7-15)23-25-20(16(2)30-23)14-28-19-5-3-4-17(12-19)13-29-21-10-11-31-22(21)24(26)27/h6-11,17,19H,3-5,12-14H2,1-2H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: VEJPKFQELICMHF-MJGOQNOKSA-N
• XLogP: 5.87
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid?

The IUPAC name of 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid (CID 59820020) is 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid is Cc1ccc(-c2nc(CO[C@H]3CCC[C@@H](COc4ccsc4C(=O)O)C3)c(C)o2)cc1.

What is the InChIKey of 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid?

The InChIKey is VEJPKFQELICMHF-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-15-6-8-18(9-7-15)23-25-20(16(2)30-23)14-28-19-5-3-4-17(12-19)13-29-21-10-11-31-22(21)24(26)27/h6-11,17,19H,3-5,12-14H2,1-2H3,(H,26,27)/t17-,19+/m1/s1.

What are the key properties of 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid?

3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid has a molecular weight of 441.55 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 59820020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).