2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

C28H30N2O2S — CID 17336266

About 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (PubChem CID 17336266) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
• PubChem CID: 17336266
• Molecular Formula: C28H30N2O2S
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.20
• IUPAC Name: 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3)sc2c1
• InChI: InChI=1S/C28H30N2O2S/c1-18-7-16-23-24(17-18)33-25(30-23)19-8-12-21(13-9-19)29-26(31)28(5,6)32-22-14-10-20(11-15-22)27(2,3)4/h7-17H,1-6H3,(H,29,31)
• InChIKey: IBTFYMFCPRRDMU-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The IUPAC name of 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (CID 17336266) is 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

What is the SMILES notation for 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The canonical SMILES for 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is Cc1ccc2nc(-c3ccc(NC(=O)C(C)(C)Oc4ccc(C(C)(C)C)cc4)cc3)sc2c1.

What is the InChIKey of 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The InChIKey is IBTFYMFCPRRDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-18-7-16-23-24(17-18)33-25(30-23)19-8-12-21(13-9-19)29-26(31)28(5,6)32-22-14-10-20(11-15-22)27(2,3)4/h7-17H,1-6H3,(H,29,31).

What are the key properties of 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide has a molecular weight of 458.63 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenoxy)-2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 17336266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).