1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone

C30H42N4O3S — CID 23648771

About 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone

1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone (PubChem CID 23648771) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone
• PubChem CID: 23648771
• Molecular Formula: C30H42N4O3S
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.30
• IUPAC Name: 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone
• SMILES: COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4cnc(C)c4CO)CC3)cs2)cc1C(C)(C)C
• InChI: InChI=1S/C30H42N4O3S/c1-19-25(16-35)34(18-31-19)15-26(36)33-11-9-20(10-12-33)24-17-38-28(32-24)21-13-22(29(2,3)4)27(37-8)23(14-21)30(5,6)7/h13-14,17-18,20,35H,9-12,15-16H2,1-8H3
• InChIKey: JMDSNXUSDFQNAV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone?

The IUPAC name of 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone (CID 23648771) is 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone is COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4cnc(C)c4CO)CC3)cs2)cc1C(C)(C)C.

What is the InChIKey of 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone?

The InChIKey is JMDSNXUSDFQNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3S/c1-19-25(16-35)34(18-31-19)15-26(36)33-11-9-20(10-12-33)24-17-38-28(32-24)21-13-22(29(2,3)4)27(37-8)23(14-21)30(5,6)7/h13-14,17-18,20,35H,9-12,15-16H2,1-8H3.

What are the key properties of 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone?

1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone has a molecular weight of 538.76 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-[5-(hydroxymethyl)-4-methylimidazol-1-yl]ethanone is sourced from PubChem (CID 23648771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).