[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone

C30H36N4O2S — CID 3579882

About [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone

[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone (PubChem CID 3579882) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
• PubChem CID: 3579882
• Molecular Formula: C30H36N4O2S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.26
• IUPAC Name: [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
• SMILES: CC(C)(C)c1cc(-c2csc(C3CCN(C(=O)c4n[nH]c5ccccc45)CC3)n2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C30H36N4O2S/c1-29(2,3)21-15-19(16-22(26(21)35)30(4,5)6)24-17-37-27(31-24)18-11-13-34(14-12-18)28(36)25-20-9-7-8-10-23(20)32-33-25/h7-10,15-18,35H,11-14H2,1-6H3,(H,32,33)
• InChIKey: HBXAKQXZCKWFTQ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone?

The IUPAC name of [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone (CID 3579882) is [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone.

What is the SMILES notation for [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone?

The canonical SMILES for [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone is CC(C)(C)c1cc(-c2csc(C3CCN(C(=O)c4n[nH]c5ccccc45)CC3)n2)cc(C(C)(C)C)c1O.

What is the InChIKey of [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone?

The InChIKey is HBXAKQXZCKWFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2S/c1-29(2,3)21-15-19(16-22(26(21)35)30(4,5)6)24-17-37-27(31-24)18-11-13-34(14-12-18)28(36)25-20-9-7-8-10-23(20)32-33-25/h7-10,15-18,35H,11-14H2,1-6H3,(H,32,33).

What are the key properties of [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone?

[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone has a molecular weight of 516.71 g/mol, XLogP of 7.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 3579882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).