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

C30H35N5O2S2 — CID 3746568

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

[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 3746568) has the molecular formula C30H35N5O2S2 and a molecular weight of 561.78 g/mol. Its IUPAC name is [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
• PubChem CID: 3746568
• Molecular Formula: C30H35N5O2S2
• Molecular Weight: 561.78 g/mol
• Exact Mass: 561.22
• IUPAC Name: [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
• SMILES: CC(C)(C)c1cc(-c2csc(C3CCN(C(=O)c4csc(-c5cnccn5)n4)CC3)n2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C30H35N5O2S2/c1-29(2,3)20-13-19(14-21(25(20)36)30(4,5)6)23-16-38-26(33-23)18-7-11-35(12-8-18)28(37)24-17-39-27(34-24)22-15-31-9-10-32-22/h9-10,13-18,36H,7-8,11-12H2,1-6H3
• InChIKey: UJKWTKJGZKWIGC-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 92.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.78
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone?

The IUPAC name of [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone (CID 3746568) is [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone.

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

The canonical SMILES for [4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone is CC(C)(C)c1cc(-c2csc(C3CCN(C(=O)c4csc(-c5cnccn5)n4)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]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone?

The InChIKey is UJKWTKJGZKWIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S2/c1-29(2,3)20-13-19(14-21(25(20)36)30(4,5)6)23-16-38-26(33-23)18-7-11-35(12-8-18)28(37)24-17-39-27(34-24)22-15-31-9-10-32-22/h9-10,13-18,36H,7-8,11-12H2,1-6H3.

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

[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 561.78 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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]-(2-pyrazin-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 3746568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).