methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate

C31H42N4O3S — CID 59571478

About methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate

methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate (PubChem CID 59571478) has the molecular formula C31H42N4O3S and a molecular weight of 550.77 g/mol. Its IUPAC name is methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
• PubChem CID: 59571478
• Molecular Formula: C31H42N4O3S
• Molecular Weight: 550.77 g/mol
• Exact Mass: 550.30
• IUPAC Name: methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
• SMILES: COC(=O)Cc1cc(C)n(CC(=O)N2CCC(c3cnc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)s3)CC2)n1
• InChI: InChI=1S/C31H42N4O3S/c1-20-13-25(17-28(37)38-8)33-35(20)19-27(36)34-11-9-21(10-12-34)26-18-32-29(39-26)22-14-23(30(2,3)4)16-24(15-22)31(5,6)7/h13-16,18,21H,9-12,17,19H2,1-8H3
• InChIKey: JIYLMDZXKWDJOT-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.77
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?

The IUPAC name of methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate (CID 59571478) is methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?

The canonical SMILES for methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate is COC(=O)Cc1cc(C)n(CC(=O)N2CCC(c3cnc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)s3)CC2)n1.

What is the InChIKey of methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?

The InChIKey is JIYLMDZXKWDJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3S/c1-20-13-25(17-28(37)38-8)33-35(20)19-27(36)34-11-9-21(10-12-34)26-18-32-29(39-26)22-14-23(30(2,3)4)16-24(15-22)31(5,6)7/h13-16,18,21H,9-12,17,19H2,1-8H3.

What are the key properties of methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?

methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate has a molecular weight of 550.77 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate is sourced from PubChem (CID 59571478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).