(2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one

C13H19N5O2S — CID 160772706

IUPAC(2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(O)[C@@H]2CC[C@@H](c3nnc(N4CCCCC4)s3)N1C2
InChIInChI=1S/C13H19N5O2S/c19-13-17-8-9(18(13)20)4-5-10(17)11-14-15-12(21-11)16-6-2-1-3-7-16/h9-10,20H,1-8H2/t9-,10+/m1/s1
InChIKeyQTAVYOTXYBWMRC-ZJUUUORDSA-N
MW309.40 g/mol
LogP1.86
Rot. Bonds2

About (2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 160772706) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID160772706
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name(2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(O)[C@@H]2CC[C@@H](c3nnc(N4CCCCC4)s3)N1C2
InChIInChI=1S/C13H19N5O2S/c19-13-17-8-9(18(13)20)4-5-10(17)11-14-15-12(21-11)16-6-2-1-3-7-16/h9-10,20H,1-8H2/t9-,10+/m1/s1
InChIKeyQTAVYOTXYBWMRC-ZJUUUORDSA-N
XLogP1.86
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 160772706) is (2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(O)[C@@H]2CC[C@@H](c3nnc(N4CCCCC4)s3)N1C2.
What is the InChIKey of (2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is QTAVYOTXYBWMRC-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H19N5O2S/c19-13-17-8-9(18(13)20)4-5-10(17)11-14-15-12(21-11)16-6-2-1-3-7-16/h9-10,20H,1-8H2/t9-,10+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 309.40 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 160772706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).