[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone

C36H44N4O2S — CID 3687006

About [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone

[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 3687006) has the molecular formula C36H44N4O2S and a molecular weight of 596.84 g/mol. Its IUPAC name is [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 3687006
• Molecular Formula: C36H44N4O2S
• Molecular Weight: 596.84 g/mol
• Exact Mass: 596.32
• IUPAC Name: [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
• SMILES: COc1ccc(-c2c(C)nn(C)c2C)c(C(=O)N2CCC(c3nc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cs3)CC2)c1
• InChI: InChI=1S/C36H44N4O2S/c1-22-32(23(2)39(7)38-22)27-11-10-26(42-8)20-28(27)34(41)40-17-13-24(14-18-40)33-37-31(21-43-33)25-9-12-29-30(19-25)36(5,6)16-15-35(29,3)4/h9-12,19-21,24H,13-18H2,1-8H3
• InChIKey: FFJCBTKGPDPQBD-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.84
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone (CID 3687006) is [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone is COc1ccc(-c2c(C)nn(C)c2C)c(C(=O)N2CCC(c3nc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cs3)CC2)c1.

What is the InChIKey of [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is FFJCBTKGPDPQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O2S/c1-22-32(23(2)39(7)38-22)27-11-10-26(42-8)20-28(27)34(41)40-17-13-24(14-18-40)33-37-31(21-43-33)25-9-12-29-30(19-25)36(5,6)16-15-35(29,3)4/h9-12,19-21,24H,13-18H2,1-8H3.

What are the key properties of [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone?

[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 596.84 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3687006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).