2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide

C31H23N3O2S — CID 4643852

About 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide

2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide (PubChem CID 4643852) has the molecular formula C31H23N3O2S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide
• PubChem CID: 4643852
• Molecular Formula: C31H23N3O2S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.15
• IUPAC Name: 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide
• SMILES: COc1cccc(-c2cc(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)c3ccccc3n2)c1
• InChI: InChI=1S/C31H23N3O2S/c1-19-10-15-27-29(16-19)37-31(34-27)20-11-13-22(14-12-20)32-30(35)25-18-28(21-6-5-7-23(17-21)36-2)33-26-9-4-3-8-24(25)26/h3-18H,1-2H3,(H,32,35)
• InChIKey: IIZYOAVIGMIJHQ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide?

The IUPAC name of 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide (CID 4643852) is 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide?

The canonical SMILES for 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide is COc1cccc(-c2cc(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)c3ccccc3n2)c1.

What is the InChIKey of 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide?

The InChIKey is IIZYOAVIGMIJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O2S/c1-19-10-15-27-29(16-19)37-31(34-27)20-11-13-22(14-12-20)32-30(35)25-18-28(21-6-5-7-23(17-21)36-2)33-26-9-4-3-8-24(25)26/h3-18H,1-2H3,(H,32,35).

What are the key properties of 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide?

2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 4643852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).