S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate

C32H34N8O7S3 — CID 88701505

About S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate

S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate (PubChem CID 88701505) has the molecular formula C32H34N8O7S3 and a molecular weight of 738.87 g/mol. Its IUPAC name is S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate.

Molecular Properties

• Compound Name: S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate
• PubChem CID: 88701505
• Molecular Formula: C32H34N8O7S3
• Molecular Weight: 738.87 g/mol
• Exact Mass: 738.17
• IUPAC Name: S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate
• SMILES: COc1cc2nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc(NC(=O)C3CSCN3C(=O)CCSC(=O)c3ccccc3)c2cc1OC
• InChI: InChI=1S/C32H34N8O7S3/c1-45-23-15-20-21(16-24(23)46-2)33-31(39-12-10-38(11-13-39)29(43)28-36-37-32(47-28)48-3)35-26(20)34-27(42)22-17-49-18-40(22)25(41)9-14-50-30(44)19-7-5-4-6-8-19/h4-8,15-16,22H,9-14,17-18H2,1-3H3,(H,33,34,35,42)
• InChIKey: FFOMLGYFBREDCD-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 173.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.87
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate?

The IUPAC name of S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate (CID 88701505) is S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate.

What is the SMILES notation for S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate?

The canonical SMILES for S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate is COc1cc2nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc(NC(=O)C3CSCN3C(=O)CCSC(=O)c3ccccc3)c2cc1OC.

What is the InChIKey of S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate?

The InChIKey is FFOMLGYFBREDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O7S3/c1-45-23-15-20-21(16-24(23)46-2)33-31(39-12-10-38(11-13-39)29(43)28-36-37-32(47-28)48-3)35-26(20)34-27(42)22-17-49-18-40(22)25(41)9-14-50-30(44)19-7-5-4-6-8-19/h4-8,15-16,22H,9-14,17-18H2,1-3H3,(H,33,34,35,42).

What are the key properties of S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate?

S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate has a molecular weight of 738.87 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate is sourced from PubChem (CID 88701505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).