[(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride

C12H13BrClN3OS2 — CID 119412335

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2csc(-c3ccc(Br)s3)n2)C1
InChIInChI=1S/C12H12BrN3OS2.ClH/c13-10-2-1-9(19-10)11-15-8(6-18-11)12(17)16-4-3-7(14)5-16;/h1-2,6-7H,3-5,14H2;1H/t7-;/m1./s1
InChIKeyMUWHKBYBFWANLH-OGFXRTJISA-N
MW394.75 g/mol
LogP3.23
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride (PubChem CID 119412335) has the molecular formula C12H13BrClN3OS2 and a molecular weight of 394.75 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
PubChem CID119412335
Molecular FormulaC12H13BrClN3OS2
Molecular Weight394.75 g/mol
Exact Mass392.94
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2csc(-c3ccc(Br)s3)n2)C1
InChIInChI=1S/C12H12BrN3OS2.ClH/c13-10-2-1-9(19-10)11-15-8(6-18-11)12(17)16-4-3-7(14)5-16;/h1-2,6-7H,3-5,14H2;1H/t7-;/m1./s1
InChIKeyMUWHKBYBFWANLH-OGFXRTJISA-N
XLogP3.23
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119412889
[(3R)-3-aminopyrrolidin-1-yl]-[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119412347
(3-aminopyrrolidin-1-yl)-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone
CID 75513720
[2-(aminomethyl)piperidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119468776
N-(4-aminocyclohexyl)-2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119477818
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone
CID 119633634
N-(4-aminocyclohexyl)-2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxamide
CID 119477819
(3-aminopiperidin-1-yl)-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 119381129
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540797
(3-aminopyrrolidin-1-yl)-(5-bromothiophen-3-yl)methanone;hydrochloride
CID 119483030
[(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride
CID 119934163
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride (CID 119412335) is [(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride is Cl.N[C@@H]1CCN(C(=O)c2csc(-c3ccc(Br)s3)n2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The InChIKey is MUWHKBYBFWANLH-OGFXRTJISA-N. The full InChI is InChI=1S/C12H12BrN3OS2.ClH/c13-10-2-1-9(19-10)11-15-8(6-18-11)12(17)16-4-3-7(14)5-16;/h1-2,6-7H,3-5,14H2;1H/t7-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride has a molecular weight of 394.75 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119412335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).