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

C13H18N4O2S — CID 157086211

IUPAC(2S,5R)-6-hydroxy-2-[5-(3-methylcyclobutyl)-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC1CC(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4O)s2)C1
InChIInChI=1S/C13H18N4O2S/c1-7-4-8(5-7)11-14-15-12(20-11)10-3-2-9-6-16(10)13(18)17(9)19/h7-10,19H,2-6H2,1H3/t7?,8?,9-,10+/m1/s1
InChIKeyZQMBOBOZOKNJNQ-BMNUFHGDSA-N
MW294.38 g/mol
LogP2.38
Rot. Bonds2

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

(2S,5R)-6-hydroxy-2-[5-(3-methylcyclobutyl)-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 157086211) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-2-[5-(3-methylcyclobutyl)-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-(3-methylcyclobutyl)-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID157086211
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name(2S,5R)-6-hydroxy-2-[5-(3-methylcyclobutyl)-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC1CC(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4O)s2)C1
InChIInChI=1S/C13H18N4O2S/c1-7-4-8(5-7)11-14-15-12(20-11)10-3-2-9-6-16(10)13(18)17(9)19/h7-10,19H,2-6H2,1H3/t7?,8?,9-,10+/m1/s1
InChIKeyZQMBOBOZOKNJNQ-BMNUFHGDSA-N
XLogP2.38
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methylcyclobutyl)-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-(3-methylcyclobutyl)-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-7-one (CID 157086211) is (2S,5R)-6-hydroxy-2-[5-(3-methylcyclobutyl)-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-(3-methylcyclobutyl)-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-(3-methylcyclobutyl)-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-7-one is CC1CC(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4O)s2)C1.
What is the InChIKey of (2S,5R)-6-hydroxy-2-[5-(3-methylcyclobutyl)-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is ZQMBOBOZOKNJNQ-BMNUFHGDSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-7-4-8(5-7)11-14-15-12(20-11)10-3-2-9-6-16(10)13(18)17(9)19/h7-10,19H,2-6H2,1H3/t7?,8?,9-,10+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-2-[5-(3-methylcyclobutyl)-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-6-hydroxy-2-[5-(3-methylcyclobutyl)-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 294.38 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-2-[5-(3-methylcyclobutyl)-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 157086211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).