3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide

C21H18N6O3S2 — CID 2219291

About 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide

3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 2219291) has the molecular formula C21H18N6O3S2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
• PubChem CID: 2219291
• Molecular Formula: C21H18N6O3S2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.09
• IUPAC Name: 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
• SMILES: O=C(CCSc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1)Nc1ccccc1
• InChI: InChI=1S/C21H18N6O3S2/c28-17(23-14-6-2-1-3-7-14)10-11-31-21-26-25-20(32-21)24-18(29)12-27-13-22-16-9-5-4-8-15(16)19(27)30/h1-9,13H,10-12H2,(H,23,28)(H,24,25,29)
• InChIKey: QASFEGCDEMOYPD-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?

The IUPAC name of 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide (CID 2219291) is 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide.

What is the SMILES notation for 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?

The canonical SMILES for 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide is O=C(CCSc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1)Nc1ccccc1.

What is the InChIKey of 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?

The InChIKey is QASFEGCDEMOYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S2/c28-17(23-14-6-2-1-3-7-14)10-11-31-21-26-25-20(32-21)24-18(29)12-27-13-22-16-9-5-4-8-15(16)19(27)30/h1-9,13H,10-12H2,(H,23,28)(H,24,25,29).

What are the key properties of 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide?

3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 466.55 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 2219291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).