N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide

C23H22N6O4S2 — CID 2976248

About N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide

N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide (PubChem CID 2976248) has the molecular formula C23H22N6O4S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
• PubChem CID: 2976248
• Molecular Formula: C23H22N6O4S2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.11
• IUPAC Name: N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
• SMILES: COc1ccc(NC(=O)CCSc2nnc(NC(=O)CCn3cnc4ccccc4c3=O)s2)cc1
• InChI: InChI=1S/C23H22N6O4S2/c1-33-16-8-6-15(7-9-16)25-20(31)11-13-34-23-28-27-22(35-23)26-19(30)10-12-29-14-24-18-5-3-2-4-17(18)21(29)32/h2-9,14H,10-13H2,1H3,(H,25,31)(H,26,27,30)
• InChIKey: PAPDVCAQOYQETN-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide?

The IUPAC name of N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide (CID 2976248) is N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide.

What is the SMILES notation for N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide?

The canonical SMILES for N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide is COc1ccc(NC(=O)CCSc2nnc(NC(=O)CCn3cnc4ccccc4c3=O)s2)cc1.

What is the InChIKey of N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide?

The InChIKey is PAPDVCAQOYQETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S2/c1-33-16-8-6-15(7-9-16)25-20(31)11-13-34-23-28-27-22(35-23)26-19(30)10-12-29-14-24-18-5-3-2-4-17(18)21(29)32/h2-9,14H,10-13H2,1H3,(H,25,31)(H,26,27,30).

What are the key properties of N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide?

N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide has a molecular weight of 510.60 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 2976248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).