(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone

C17H19N3O3S — CID 156607713

IUPAC(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ncccn2)o1)N1CC2CCC(C1)C2O
InChIInChI=1S/C17H19N3O3S/c21-15-11-2-3-12(15)9-20(8-11)16(22)14-5-4-13(23-14)10-24-17-18-6-1-7-19-17/h1,4-7,11-12,15,21H,2-3,8-10H2
InChIKeyXWBZLTMDJYDZTP-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.20
Rot. Bonds4

About (8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone

(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone (PubChem CID 156607713) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone
PubChem CID156607713
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ncccn2)o1)N1CC2CCC(C1)C2O
InChIInChI=1S/C17H19N3O3S/c21-15-11-2-3-12(15)9-20(8-11)16(22)14-5-4-13(23-14)10-24-17-18-6-1-7-19-17/h1,4-7,11-12,15,21H,2-3,8-10H2
InChIKeyXWBZLTMDJYDZTP-UHFFFAOYSA-N
XLogP2.20
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone?
The IUPAC name of (8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone (CID 156607713) is (8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone.
What is the SMILES notation for (8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone?
The canonical SMILES for (8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone is O=C(c1ccc(CSc2ncccn2)o1)N1CC2CCC(C1)C2O.
What is the InChIKey of (8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone?
The InChIKey is XWBZLTMDJYDZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-15-11-2-3-12(15)9-20(8-11)16(22)14-5-4-13(23-14)10-24-17-18-6-1-7-19-17/h1,4-7,11-12,15,21H,2-3,8-10H2.
What are the key properties of (8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone?
(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone has a molecular weight of 345.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 156607713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).