7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione

C26H29N7O3S2 — CID 78334949

About 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78334949) has the molecular formula C26H29N7O3S2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
• PubChem CID: 78334949
• Molecular Formula: C26H29N7O3S2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.18
• IUPAC Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
• SMILES: COc1ccc(N2CCN(C3=NC4C(C(=O)NC(=O)N4C)N3CCSc3nc4ccccc4s3)CC2)cc1
• InChI: InChI=1S/C26H29N7O3S2/c1-30-22-21(23(34)29-25(30)35)33(15-16-37-26-27-19-5-3-4-6-20(19)38-26)24(28-22)32-13-11-31(12-14-32)17-7-9-18(36-2)10-8-17/h3-10,21-22H,11-16H2,1-2H3,(H,29,34,35)
• InChIKey: QBAINDMGKTUINE-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 93.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?

The IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 78334949) is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione.

What is the SMILES notation for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?

The canonical SMILES for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione is COc1ccc(N2CCN(C3=NC4C(C(=O)NC(=O)N4C)N3CCSc3nc4ccccc4s3)CC2)cc1.

What is the InChIKey of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?

The InChIKey is QBAINDMGKTUINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S2/c1-30-22-21(23(34)29-25(30)35)33(15-16-37-26-27-19-5-3-4-6-20(19)38-26)24(28-22)32-13-11-31(12-14-32)17-7-9-18(36-2)10-8-17/h3-10,21-22H,11-16H2,1-2H3,(H,29,34,35).

What are the key properties of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 551.70 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78334949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).