(1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione

C13H17N3O2S — CID 18313500

IUPAC(1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1nnc(N2C(=O)[C@H]3CC[C@](C)(C2=O)C3(C)C)s1
InChIInChI=1S/C13H17N3O2S/c1-7-14-15-11(19-7)16-9(17)8-5-6-13(4,10(16)18)12(8,2)3/h8H,5-6H2,1-4H3/t8-,13-/m1/s1
InChIKeyCSFDVKRUGIVTFT-AMIZOPFISA-N
MW279.37 g/mol
LogP2.16
Rot. Bonds1

About (1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione

(1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 18313500) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is (1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID18313500
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name(1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1nnc(N2C(=O)[C@H]3CC[C@](C)(C2=O)C3(C)C)s1
InChIInChI=1S/C13H17N3O2S/c1-7-14-15-11(19-7)16-9(17)8-5-6-13(4,10(16)18)12(8,2)3/h8H,5-6H2,1-4H3/t8-,13-/m1/s1
InChIKeyCSFDVKRUGIVTFT-AMIZOPFISA-N
XLogP2.16
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione (CID 18313500) is (1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione is Cc1nnc(N2C(=O)[C@H]3CC[C@](C)(C2=O)C3(C)C)s1.
What is the InChIKey of (1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is CSFDVKRUGIVTFT-AMIZOPFISA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-7-14-15-11(19-7)16-9(17)8-5-6-13(4,10(16)18)12(8,2)3/h8H,5-6H2,1-4H3/t8-,13-/m1/s1.
What are the key properties of (1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione?
(1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 279.37 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,8,8-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 18313500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).