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

IUPAC1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2c(Sc3nc4ccc([N+](=O)[O-])cc4s3)nc3c(N)ncnc32)CC1
InChIInChI=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)
InChIKeyJOSQMZOHQBFQJQ-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.73
Rot. Bonds6

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 Name1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID68521022
Molecular FormulaC21H22N8O3S2
Molecular Weight498.59 g/mol
Exact Mass498.13
IUPAC Name1-[4-[2-[6-amino-8-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2c(Sc3nc4ccc([N+](=O)[O-])cc4s3)nc3c(N)ncnc32)CC1
InChIInChI=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)
InChIKeyJOSQMZOHQBFQJQ-UHFFFAOYSA-N
XLogP3.73
TPSA145.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).