[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone

C16H15BrN4OS — CID 72549005

IUPAC[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
SMILESCc1ncc2sc(C(=O)N3CCC[C@@H]3c3ccc(Br)cc3)nn12
InChIInChI=1S/C16H15BrN4OS/c1-10-18-9-14-21(10)19-15(23-14)16(22)20-8-2-3-13(20)11-4-6-12(17)7-5-11/h4-7,9,13H,2-3,8H2,1H3/t13-/m1/s1
InChIKeyZZKRKMVJIJKXDB-CYBMUJFWSA-N
MW391.29 g/mol
LogP3.84
Rot. Bonds2

About [(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone

[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone (PubChem CID 72549005) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is [(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
PubChem CID72549005
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC Name[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
SMILESCc1ncc2sc(C(=O)N3CCC[C@@H]3c3ccc(Br)cc3)nn12
InChIInChI=1S/C16H15BrN4OS/c1-10-18-9-14-21(10)19-15(23-14)16(22)20-8-2-3-13(20)11-4-6-12(17)7-5-11/h4-7,9,13H,2-3,8H2,1H3/t13-/m1/s1
InChIKeyZZKRKMVJIJKXDB-CYBMUJFWSA-N
XLogP3.84
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
CID 72705885
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 84515128
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
[2-(4-bromophenyl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 47313418
[2-(4-bromophenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119299881
[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 118879407
[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 130423731
4-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 55898009
1-[2-(4-bromophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 84606143
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 86918269
[2-(4-bromophenyl)pyrrolidin-1-yl]-(5-chloro-2,4-dihydroxyphenyl)methanone
CID 71096055

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone?
The IUPAC name of [(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone (CID 72549005) is [(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone.
What is the SMILES notation for [(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone?
The canonical SMILES for [(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone is Cc1ncc2sc(C(=O)N3CCC[C@@H]3c3ccc(Br)cc3)nn12.
What is the InChIKey of [(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone?
The InChIKey is ZZKRKMVJIJKXDB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c1-10-18-9-14-21(10)19-15(23-14)16(22)20-8-2-3-13(20)11-4-6-12(17)7-5-11/h4-7,9,13H,2-3,8H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone?
[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone has a molecular weight of 391.29 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone is sourced from PubChem (CID 72549005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).