2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide

C39H40N4O3S — CID 25143568

About 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide

2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 25143568) has the molecular formula C39H40N4O3S and a molecular weight of 644.84 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 25143568
• Molecular Formula: C39H40N4O3S
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.28
• IUPAC Name: 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide
• SMILES: CC(C)N(C)C(=O)[C@@H](NC(=O)c1ccc(-c2csc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)n2)cc1)c1ccccc1
• InChI: InChI=1S/C39H40N4O3S/c1-25(2)43(6)37(46)34(28-12-8-7-9-13-28)41-35(44)29-18-16-27(17-19-29)33-24-47-38(40-33)42-36(45)32-15-11-10-14-31(32)26-20-22-30(23-21-26)39(3,4)5/h7-25,34H,1-6H3,(H,41,44)(H,40,42,45)/t34-/m0/s1
• InChIKey: QLZGMODBKIWPDE-UMSFTDKQSA-N
• XLogP: 8.36
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide (CID 25143568) is 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide is CC(C)N(C)C(=O)[C@@H](NC(=O)c1ccc(-c2csc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)n2)cc1)c1ccccc1.

What is the InChIKey of 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is QLZGMODBKIWPDE-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H40N4O3S/c1-25(2)43(6)37(46)34(28-12-8-7-9-13-28)41-35(44)29-18-16-27(17-19-29)33-24-47-38(40-33)42-36(45)32-15-11-10-14-31(32)26-20-22-30(23-21-26)39(3,4)5/h7-25,34H,1-6H3,(H,41,44)(H,40,42,45)/t34-/m0/s1.

What are the key properties of 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide?

2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 644.84 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 25143568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).