1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

C21H22N8O3S2 — CID 68521022

About 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 68521022) has the molecular formula C21H22N8O3S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
• PubChem CID: 68521022
• Molecular Formula: C21H22N8O3S2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.13
• IUPAC Name: 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CCn2c(Sc3nc4ccc([N+](=O)[O-])cc4s3)nc3c(N)ncnc32)CC1
• InChI: InChI=1S/C21H22N8O3S2/c1-12(30)27-7-4-13(5-8-27)6-9-28-19-17(18(22)23-11-24-19)26-20(28)34-21-25-15-3-2-14(29(31)32)10-16(15)33-21/h2-3,10-11,13H,4-9H2,1H3,(H2,22,23,24)
• InChIKey: JOSQMZOHQBFQJQ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 145.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 68521022) is 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCn2c(Sc3nc4ccc([N+](=O)[O-])cc4s3)nc3c(N)ncnc32)CC1.

What is the InChIKey of 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

The InChIKey is JOSQMZOHQBFQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3S2/c1-12(30)27-7-4-13(5-8-27)6-9-28-19-17(18(22)23-11-24-19)26-20(28)34-21-25-15-3-2-14(29(31)32)10-16(15)33-21/h2-3,10-11,13H,4-9H2,1H3,(H2,22,23,24).

What are the key properties of 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?

1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 498.59 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 68521022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).