6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide

C41H37FN4O3S — CID 25143561

About 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide

6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 25143561) has the molecular formula C41H37FN4O3S and a molecular weight of 684.84 g/mol. Its IUPAC name is 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 25143561
• Molecular Formula: C41H37FN4O3S
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.26
• IUPAC Name: 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
• SMILES: CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc2s1)c1ccccc1
• InChI: InChI=1S/C41H37FN4O3S/c1-41(2,3)29-18-16-27(17-19-29)32-12-8-9-13-33(32)37(47)43-31-22-23-34-35(24-31)50-39(44-34)38(48)45-36(28-10-6-5-7-11-28)40(49)46(4)25-26-14-20-30(42)21-15-26/h5-24,36H,25H2,1-4H3,(H,43,47)(H,45,48)/t36-/m0/s1
• InChIKey: YBAPLFFDKLMWOG-BHVANESWSA-N
• XLogP: 8.78
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (CID 25143561) is 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc2s1)c1ccccc1.

What is the InChIKey of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is YBAPLFFDKLMWOG-BHVANESWSA-N. The full InChI is InChI=1S/C41H37FN4O3S/c1-41(2,3)29-18-16-27(17-19-29)32-12-8-9-13-33(32)37(47)43-31-22-23-34-35(24-31)50-39(44-34)38(48)45-36(28-10-6-5-7-11-28)40(49)46(4)25-26-14-20-30(42)21-15-26/h5-24,36H,25H2,1-4H3,(H,43,47)(H,45,48)/t36-/m0/s1.

What are the key properties of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?

6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 684.84 g/mol, XLogP of 8.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25143561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).