4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide

C31H39N3O3S2 — CID 3823421

About 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide

4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide (PubChem CID 3823421) has the molecular formula C31H39N3O3S2 and a molecular weight of 565.81 g/mol. Its IUPAC name is 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide
• PubChem CID: 3823421
• Molecular Formula: C31H39N3O3S2
• Molecular Weight: 565.81 g/mol
• Exact Mass: 565.24
• IUPAC Name: 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide
• SMILES: CC(C)(C)c1cc(-c2csc(C3CCN(C(=S)Nc4ccc5c(c4)OCCO5)CC3)n2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C31H39N3O3S2/c1-30(2,3)22-15-20(16-23(27(22)35)31(4,5)6)24-18-39-28(33-24)19-9-11-34(12-10-19)29(38)32-21-7-8-25-26(17-21)37-14-13-36-25/h7-8,15-19,35H,9-14H2,1-6H3,(H,32,38)
• InChIKey: KOMVPMLFDKRQKS-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 66.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.81
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide?

The IUPAC name of 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide (CID 3823421) is 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide.

What is the SMILES notation for 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide?

The canonical SMILES for 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide is CC(C)(C)c1cc(-c2csc(C3CCN(C(=S)Nc4ccc5c(c4)OCCO5)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]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide?

The InChIKey is KOMVPMLFDKRQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3S2/c1-30(2,3)22-15-20(16-23(27(22)35)31(4,5)6)24-18-39-28(33-24)19-9-11-34(12-10-19)29(38)32-21-7-8-25-26(17-21)37-14-13-36-25/h7-8,15-19,35H,9-14H2,1-6H3,(H,32,38).

What are the key properties of 4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide?

4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide has a molecular weight of 565.81 g/mol, XLogP of 7.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 3823421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).