3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one

C₂₈H₃₈N₄O₃S — CID 59571522

About 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one

3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one (PubChem CID 59571522) has the molecular formula C₂₈H₃₈N₄O₃S and a molecular weight of 510.70 g/mol. Its IUPAC name is 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one
• PubChem CID: 59571522
• Molecular Formula: C₂₈H₃₈N₄O₃S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.27
• IUPAC Name: 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one
• SMILES: COc1c(C(C)(C)C)cc(-c2ncc(C3CCN(C(=O)Cn4cc[nH]c4=O)CC3)s2)cc1C(C)(C)C
• InChI: InChI=1S/C28H38N4O3S/c1-27(2,3)20-14-19(15-21(24(20)35-7)28(4,5)6)25-30-16-22(36-25)18-8-11-31(12-9-18)23(33)17-32-13-10-29-26(32)34/h10,13-16,18H,8-9,11-12,17H2,1-7H3,(H,29,34)
• InChIKey: AYJPMGBOYBXKCK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 80.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one?

The IUPAC name of 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one (CID 59571522) is 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one.

What is the SMILES notation for 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one?

The canonical SMILES for 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one is COc1c(C(C)(C)C)cc(-c2ncc(C3CCN(C(=O)Cn4cc[nH]c4=O)CC3)s2)cc1C(C)(C)C.

What is the InChIKey of 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one?

The InChIKey is AYJPMGBOYBXKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3S/c1-27(2,3)20-14-19(15-21(24(20)35-7)28(4,5)6)25-30-16-22(36-25)18-8-11-31(12-9-18)23(33)17-32-13-10-29-26(32)34/h10,13-16,18H,8-9,11-12,17H2,1-7H3,(H,29,34).

What are the key properties of 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one?

3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one has a molecular weight of 510.70 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-1H-imidazol-2-one is sourced from PubChem (CID 59571522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59571522 — identifiers, structure, computed properties (public domain)

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