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

C27H31N7O2S2 — CID 78378511

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

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 78378511) has the molecular formula C27H31N7O2S2 and a molecular weight of 549.73 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
• PubChem CID: 78378511
• Molecular Formula: C27H31N7O2S2
• Molecular Weight: 549.73 g/mol
• Exact Mass: 549.20
• IUPAC Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
• SMILES: CN1C(=O)C2C(N=C(N3CCN(Cc4ccccc4)CC3)N2CCSc2nc3ccccc3s2)N(C)C1=O
• InChI: InChI=1S/C27H31N7O2S2/c1-30-23-22(24(35)31(2)27(30)36)34(16-17-37-26-28-20-10-6-7-11-21(20)38-26)25(29-23)33-14-12-32(13-15-33)18-19-8-4-3-5-9-19/h3-11,22-23H,12-18H2,1-2H3
• InChIKey: CLLSDBJZJMIITP-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 75.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.73
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 78378511) is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

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

The canonical SMILES for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(N3CCN(Cc4ccccc4)CC3)N2CCSc2nc3ccccc3s2)N(C)C1=O.

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

The InChIKey is CLLSDBJZJMIITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S2/c1-30-23-22(24(35)31(2)27(30)36)34(16-17-37-26-28-20-10-6-7-11-21(20)38-26)25(29-23)33-14-12-32(13-15-33)18-19-8-4-3-5-9-19/h3-11,22-23H,12-18H2,1-2H3.

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

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 549.73 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78378511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).