1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one

C11H15BrN4O2S — CID 146382449

IUPAC1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1C2CC1CN(c1nnc(Br)s1)C2
InChIInChI=1S/C11H15BrN4O2S/c1-11(2,18)8(17)16-6-3-7(16)5-15(4-6)10-14-13-9(12)19-10/h6-7,18H,3-5H2,1-2H3
InChIKeyCWPDPVZMNPLRLE-UHFFFAOYSA-N
MW347.24 g/mol
LogP0.86
Rot. Bonds2

About 1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one

1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 146382449) has the molecular formula C11H15BrN4O2S and a molecular weight of 347.24 g/mol. Its IUPAC name is 1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID146382449
Molecular FormulaC11H15BrN4O2S
Molecular Weight347.24 g/mol
Exact Mass346.01
IUPAC Name1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1C2CC1CN(c1nnc(Br)s1)C2
InChIInChI=1S/C11H15BrN4O2S/c1-11(2,18)8(17)16-6-3-7(16)5-15(4-6)10-14-13-9(12)19-10/h6-7,18H,3-5H2,1-2H3
InChIKeyCWPDPVZMNPLRLE-UHFFFAOYSA-N
XLogP0.86
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Related Compounds

1-(5-bromo-1,3,4-thiadiazol-2-yl)pyrrolidine-3,4-diol
CID 106670876
1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
CID 153404905
2-hydroxy-2-methyl-1-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)propan-1-one
CID 146393528
N-[(5R)-3-(5-bromo-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 153404837
N-[7-(5-bromo-1,3,4-thiadiazol-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide
CID 146382415
2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole
CID 64622454
4-[1-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-methylpropan-2-yl]piperidine-1-carboxylic acid
CID 175336050
tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 153381928
methyl 1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 146382334
7-[4-(1-cyanoethylamino)-5-[5-[6-(2-hydroxy-2-methylpropanoyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146441510
N-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]acetamide;ethane
CID 153404964
1-(5-bromo-1,3,4-thiadiazol-2-yl)-N-methylpiperidine-4-carboxamide;sulfane
CID 153404952

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one (CID 146382449) is 1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1C2CC1CN(c1nnc(Br)s1)C2.
What is the InChIKey of 1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is CWPDPVZMNPLRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2S/c1-11(2,18)8(17)16-6-3-7(16)5-15(4-6)10-14-13-9(12)19-10/h6-7,18H,3-5H2,1-2H3.
What are the key properties of 1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one?
1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 347.24 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 146382449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).