(5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C10H14N4O2S — CID 80616835

IUPAC(5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESNc1nnc(C(=O)N2C3CCC2CC(O)C3)s1
InChIInChI=1S/C10H14N4O2S/c11-10-13-12-8(17-10)9(16)14-5-1-2-6(14)4-7(15)3-5/h5-7,15H,1-4H2,(H2,11,13)
InChIKeyNCWHELVIVACKIJ-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.25
Rot. Bonds1

About (5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

(5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 80616835) has the molecular formula C10H14N4O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is (5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID80616835
Molecular FormulaC10H14N4O2S
Molecular Weight254.31 g/mol
Exact Mass254.08
IUPAC Name(5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESNc1nnc(C(=O)N2C3CCC2CC(O)C3)s1
InChIInChI=1S/C10H14N4O2S/c11-10-13-12-8(17-10)9(16)14-5-1-2-6(14)4-7(15)3-5/h5-7,15H,1-4H2,(H2,11,13)
InChIKeyNCWHELVIVACKIJ-UHFFFAOYSA-N
XLogP0.25
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 80616835) is (5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is Nc1nnc(C(=O)N2C3CCC2CC(O)C3)s1.
What is the InChIKey of (5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is NCWHELVIVACKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S/c11-10-13-12-8(17-10)9(16)14-5-1-2-6(14)4-7(15)3-5/h5-7,15H,1-4H2,(H2,11,13).
What are the key properties of (5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 254.31 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3,4-thiadiazol-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 80616835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).