N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide

C33H26N4O3S — CID 172636239

About N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide

N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide (PubChem CID 172636239) has the molecular formula C33H26N4O3S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide
• PubChem CID: 172636239
• Molecular Formula: C33H26N4O3S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.17
• IUPAC Name: N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide
• SMILES: COc1ccc2nc(NC(=O)C(Cc3ccccc3)NC(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1
• InChI: InChI=1S/C33H26N4O3S/c1-40-23-16-17-27-30(19-23)41-33(36-27)37-32(39)29(18-21-10-4-2-5-11-21)35-31(38)25-20-28(22-12-6-3-7-13-22)34-26-15-9-8-14-24(25)26/h2-17,19-20,29H,18H2,1H3,(H,35,38)(H,36,37,39)
• InChIKey: LZWJBILEKYXMMU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide?

The IUPAC name of N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide (CID 172636239) is N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide.

What is the SMILES notation for N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide?

The canonical SMILES for N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide is COc1ccc2nc(NC(=O)C(Cc3ccccc3)NC(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1.

What is the InChIKey of N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide?

The InChIKey is LZWJBILEKYXMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O3S/c1-40-23-16-17-27-30(19-23)41-33(36-27)37-32(39)29(18-21-10-4-2-5-11-21)35-31(38)25-20-28(22-12-6-3-7-13-22)34-26-15-9-8-14-24(25)26/h2-17,19-20,29H,18H2,1H3,(H,35,38)(H,36,37,39).

What are the key properties of N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide?

N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide has a molecular weight of 558.66 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 172636239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).