2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde

C32H43ClN4O3S — CID 143478129

About 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde

2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde (PubChem CID 143478129) has the molecular formula C32H43ClN4O3S and a molecular weight of 599.24 g/mol. Its IUPAC name is 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde
• PubChem CID: 143478129
• Molecular Formula: C32H43ClN4O3S
• Molecular Weight: 599.24 g/mol
• Exact Mass: 598.27
• IUPAC Name: 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde
• SMILES: COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4nc(CC=O)c(C)c4C)CC3)sc2Cl)cc1C(C)(C)C
• InChI: InChI=1S/C32H43ClN4O3S/c1-19-20(2)37(35-25(19)12-15-38)18-26(39)36-13-10-21(11-14-36)30-34-27(29(33)41-30)22-16-23(31(3,4)5)28(40-9)24(17-22)32(6,7)8/h15-17,21H,10-14,18H2,1-9H3
• InChIKey: OCDMECKYHWSDHT-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.24
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde (CID 143478129) is 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde.

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

The canonical SMILES for 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde is COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4nc(CC=O)c(C)c4C)CC3)sc2Cl)cc1C(C)(C)C.

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

The InChIKey is OCDMECKYHWSDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN4O3S/c1-19-20(2)37(35-25(19)12-15-38)18-26(39)36-13-10-21(11-14-36)30-34-27(29(33)41-30)22-16-23(31(3,4)5)28(40-9)24(17-22)32(6,7)8/h15-17,21H,10-14,18H2,1-9H3.

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

2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde has a molecular weight of 599.24 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetaldehyde is sourced from PubChem (CID 143478129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).