1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone

C28H28ClN3O4S — CID 148600627

About 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone

1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone (PubChem CID 148600627) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone
• PubChem CID: 148600627
• Molecular Formula: C28H28ClN3O4S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.15
• IUPAC Name: 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone
• SMILES: Cc1noc(C)c1-c1ccc2nc(C(=O)CC3CCS(=O)(=O)CC3)cc(NCc3cccc(Cl)c3)c2c1
• InChI: InChI=1S/C28H28ClN3O4S/c1-17-28(18(2)36-32-17)21-6-7-24-23(14-21)25(30-16-20-4-3-5-22(29)12-20)15-26(31-24)27(33)13-19-8-10-37(34,35)11-9-19/h3-7,12,14-15,19H,8-11,13,16H2,1-2H3,(H,30,31)
• InChIKey: NCLAYYYDKWVSIH-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 102.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone?

The IUPAC name of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone (CID 148600627) is 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone.

What is the SMILES notation for 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone?

The canonical SMILES for 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone is Cc1noc(C)c1-c1ccc2nc(C(=O)CC3CCS(=O)(=O)CC3)cc(NCc3cccc(Cl)c3)c2c1.

What is the InChIKey of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone?

The InChIKey is NCLAYYYDKWVSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4S/c1-17-28(18(2)36-32-17)21-6-7-24-23(14-21)25(30-16-20-4-3-5-22(29)12-20)15-26(31-24)27(33)13-19-8-10-37(34,35)11-9-19/h3-7,12,14-15,19H,8-11,13,16H2,1-2H3,(H,30,31).

What are the key properties of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone?

1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone has a molecular weight of 538.07 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-2-yl]-2-(1,1-dioxothian-4-yl)ethanone is sourced from PubChem (CID 148600627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).