(1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C12H16BrFN4O2S — CID 155047492

IUPAC(1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCN(c1nnc(Br)s1)[C@H]1C[C@@H]2CCC[C@H]([C@H]1F)N2C(=O)O
InChIInChI=1S/C12H16BrFN4O2S/c1-17(11-16-15-10(13)21-11)8-5-6-3-2-4-7(9(8)14)18(6)12(19)20/h6-9H,2-5H2,1H3,(H,19,20)/t6-,7+,8-,9+/m0/s1
InChIKeyIOMJGRUXQBVDKS-UYXSQOIJSA-N
MW379.26 g/mol
LogP2.75
Rot. Bonds2

About (1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 155047492) has the molecular formula C12H16BrFN4O2S and a molecular weight of 379.26 g/mol. Its IUPAC name is (1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID155047492
Molecular FormulaC12H16BrFN4O2S
Molecular Weight379.26 g/mol
Exact Mass378.02
IUPAC Name(1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCN(c1nnc(Br)s1)[C@H]1C[C@@H]2CCC[C@H]([C@H]1F)N2C(=O)O
InChIInChI=1S/C12H16BrFN4O2S/c1-17(11-16-15-10(13)21-11)8-5-6-3-2-4-7(9(8)14)18(6)12(19)20/h6-9H,2-5H2,1H3,(H,19,20)/t6-,7+,8-,9+/m0/s1
InChIKeyIOMJGRUXQBVDKS-UYXSQOIJSA-N
XLogP2.75
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

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Related Compounds

(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 170189288
2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047508
(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047295
5-bromo-N-methyl-N-(1-methylpiperidin-3-yl)-1,3,4-thiadiazol-2-amine
CID 64623703
(1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 174110225
2-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclobutan-1-ol
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2-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-N-cyclopropylacetamide
CID 64622647
2-[(5-bromo-1,3,4-thiadiazol-2-yl)-cyclobutylamino]ethanol
CID 102675319
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 176661875
(1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 70654382
2-[[5-[methyl-(2-methyloxolan-3-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of (1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 155047492) is (1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for (1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is CN(c1nnc(Br)s1)[C@H]1C[C@@H]2CCC[C@H]([C@H]1F)N2C(=O)O.
What is the InChIKey of (1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is IOMJGRUXQBVDKS-UYXSQOIJSA-N. The full InChI is InChI=1S/C12H16BrFN4O2S/c1-17(11-16-15-10(13)21-11)8-5-6-3-2-4-7(9(8)14)18(6)12(19)20/h6-9H,2-5H2,1H3,(H,19,20)/t6-,7+,8-,9+/m0/s1.
What are the key properties of (1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
(1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 379.26 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 155047492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).