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

C37H34F2N4O3S — CID 25143283

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

6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 25143283) has the molecular formula C37H34F2N4O3S and a molecular weight of 652.77 g/mol. Its IUPAC name is 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 25143283
• Molecular Formula: C37H34F2N4O3S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.23
• IUPAC Name: 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
• SMILES: CC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3nc(C(=O)N[C@H](C(=O)N4CCC(F)(F)C4)c4ccccc4)sc3c2)cc1
• InChI: InChI=1S/C37H34F2N4O3S/c1-36(2,3)25-15-13-23(14-16-25)27-11-7-8-12-28(27)32(44)40-26-17-18-29-30(21-26)47-34(41-29)33(45)42-31(24-9-5-4-6-10-24)35(46)43-20-19-37(38,39)22-43/h4-18,21,31H,19-20,22H2,1-3H3,(H,40,44)(H,42,45)/t31-/m0/s1
• InChIKey: VPCILGKPEDWZAT-HKBQPEDESA-N
• XLogP: 7.85
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	7.85
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-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide (CID 25143283) is 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-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-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for 6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is CC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3nc(C(=O)N[C@H](C(=O)N4CCC(F)(F)C4)c4ccccc4)sc3c2)cc1.

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

The InChIKey is VPCILGKPEDWZAT-HKBQPEDESA-N. The full InChI is InChI=1S/C37H34F2N4O3S/c1-36(2,3)25-15-13-23(14-16-25)27-11-7-8-12-28(27)32(44)40-26-17-18-29-30(21-26)47-34(41-29)33(45)42-31(24-9-5-4-6-10-24)35(46)43-20-19-37(38,39)22-43/h4-18,21,31H,19-20,22H2,1-3H3,(H,40,44)(H,42,45)/t31-/m0/s1.

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

6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 652.77 g/mol, XLogP of 7.85, 7 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-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25143283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).