1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

C24H25N7O4S — CID 51347943

IUPAC1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3-c3ncco3)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C24H25N7O4S/c1-14(32)30-6-2-15(3-7-30)4-8-31-22-20(21(25)27-12-28-22)29-24(31)36-19-11-18-17(34-13-35-18)10-16(19)23-26-5-9-33-23/h5,9-12,15H,2-4,6-8,13H2,1H3,(H2,25,27,28)
InChIKeyCYGXDKITAZSLIR-UHFFFAOYSA-N
MW507.58 g/mol
LogP3.59
Rot. Bonds6

About 1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone

1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 51347943) has the molecular formula C24H25N7O4S and a molecular weight of 507.58 g/mol. Its IUPAC name is 1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID51347943
Molecular FormulaC24H25N7O4S
Molecular Weight507.58 g/mol
Exact Mass507.17
IUPAC Name1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2c(Sc3cc4c(cc3-c3ncco3)OCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C24H25N7O4S/c1-14(32)30-6-2-15(3-7-30)4-8-31-22-20(21(25)27-12-28-22)29-24(31)36-19-11-18-17(34-13-35-18)10-16(19)23-26-5-9-33-23/h5,9-12,15H,2-4,6-8,13H2,1H3,(H2,25,27,28)
InChIKeyCYGXDKITAZSLIR-UHFFFAOYSA-N
XLogP3.59
TPSA134.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone (CID 51347943) is 1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCn2c(Sc3cc4c(cc3-c3ncco3)OCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is CYGXDKITAZSLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4S/c1-14(32)30-6-2-15(3-7-30)4-8-31-22-20(21(25)27-12-28-22)29-24(31)36-19-11-18-17(34-13-35-18)10-16(19)23-26-5-9-33-23/h5,9-12,15H,2-4,6-8,13H2,1H3,(H2,25,27,28).
What are the key properties of 1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone?
1-[4-[2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 507.58 g/mol, XLogP of 3.59, 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-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 51347943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).