4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide

C27H31BrN2O2S — CID 19228715

About 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 19228715) has the molecular formula C27H31BrN2O2S and a molecular weight of 527.53 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 19228715
• Molecular Formula: C27H31BrN2O2S
• Molecular Weight: 527.53 g/mol
• Exact Mass: 526.13
• IUPAC Name: 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide
• SMILES: CC(C)(C)c1ccc(OCCCC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c(Br)c1
• InChI: InChI=1S/C27H31BrN2O2S/c1-27(2,3)21-12-13-24(22(28)16-21)32-14-6-9-25(31)30-26-29-23(17-33-26)20-11-10-18-7-4-5-8-19(18)15-20/h10-13,15-17H,4-9,14H2,1-3H3,(H,29,30,31)
• InChIKey: WUNYHQYNXXZBDG-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide (CID 19228715) is 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)c(Br)c1.

What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

The InChIKey is WUNYHQYNXXZBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O2S/c1-27(2,3)21-12-13-24(22(28)16-21)32-14-6-9-25(31)30-26-29-23(17-33-26)20-11-10-18-7-4-5-8-19(18)15-20/h10-13,15-17H,4-9,14H2,1-3H3,(H,29,30,31).

What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide?

4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 527.53 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19228715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).