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

C₂₅H₂₃ClN₄O₄S — CID 159969569

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

1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone (PubChem CID 159969569) has the molecular formula C₂₅H₂₃ClN₄O₄S and a molecular weight of 511.00 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 159969569
• Molecular Formula: C₂₅H₂₃ClN₄O₄S
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.11
• IUPAC Name: 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone
• SMILES: Cc1noc(C)c1-c1ccc2nc(C(=O)CC3CS(=O)(=O)C3)nc(NCc3cccc(Cl)c3)c2c1
• InChI: InChI=1S/C25H23ClN4O4S/c1-14-23(15(2)34-30-14)18-6-7-21-20(10-18)24(27-11-16-4-3-5-19(26)8-16)29-25(28-21)22(31)9-17-12-35(32,33)13-17/h3-8,10,17H,9,11-13H2,1-2H3,(H,27,28,29)
• InChIKey: OEJFHNMHCOXVRY-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 115.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone (CID 159969569) is 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone.

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

The canonical SMILES for 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone is Cc1noc(C)c1-c1ccc2nc(C(=O)CC3CS(=O)(=O)C3)nc(NCc3cccc(Cl)c3)c2c1.

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

The InChIKey is OEJFHNMHCOXVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-14-23(15(2)34-30-14)18-6-7-21-20(10-18)24(27-11-16-4-3-5-19(26)8-16)29-25(28-21)22(31)9-17-12-35(32,33)13-17/h3-8,10,17H,9,11-13H2,1-2H3,(H,27,28,29).

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

1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone has a molecular weight of 511.00 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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)quinazolin-2-yl]-2-(1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 159969569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159969569 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.