2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide

C25H36N4O2S — CID 16565085

About 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide

2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide (PubChem CID 16565085) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide
• PubChem CID: 16565085
• Molecular Formula: C25H36N4O2S
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.26
• IUPAC Name: 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide
• SMILES: C#CC(CC)(CC)NC(=O)CSc1nc2ccccc2c(=O)n1CCN(C(C)C)C(C)C
• InChI: InChI=1S/C25H36N4O2S/c1-8-25(9-2,10-3)27-22(30)17-32-24-26-21-14-12-11-13-20(21)23(31)29(24)16-15-28(18(4)5)19(6)7/h1,11-14,18-19H,9-10,15-17H2,2-7H3,(H,27,30)
• InChIKey: KTLZZYYSAGFJDI-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide?

The IUPAC name of 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide (CID 16565085) is 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide.

What is the SMILES notation for 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide?

The canonical SMILES for 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide is C#CC(CC)(CC)NC(=O)CSc1nc2ccccc2c(=O)n1CCN(C(C)C)C(C)C.

What is the InChIKey of 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide?

The InChIKey is KTLZZYYSAGFJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-8-25(9-2,10-3)27-22(30)17-32-24-26-21-14-12-11-13-20(21)23(31)29(24)16-15-28(18(4)5)19(6)7/h1,11-14,18-19H,9-10,15-17H2,2-7H3,(H,27,30).

What are the key properties of 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide?

2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide has a molecular weight of 456.66 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide is sourced from PubChem (CID 16565085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).