1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone

C11H10BrN3OS — CID 116585346

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone
SMILESNCc1nc(C(=O)Cc2cncc(Br)c2)cs1
InChIInChI=1S/C11H10BrN3OS/c12-8-1-7(4-14-5-8)2-10(16)9-6-17-11(3-13)15-9/h1,4-6H,2-3,13H2
InChIKeyLEOCQQINIVDTHO-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.18
Rot. Bonds4

About 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone (PubChem CID 116585346) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone
PubChem CID116585346
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone
SMILESNCc1nc(C(=O)Cc2cncc(Br)c2)cs1
InChIInChI=1S/C11H10BrN3OS/c12-8-1-7(4-14-5-8)2-10(16)9-6-17-11(3-13)15-9/h1,4-6H,2-3,13H2
InChIKeyLEOCQQINIVDTHO-UHFFFAOYSA-N
XLogP2.18
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone
CID 116585220
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone
CID 116585266
2-(5-bromo-3-pyridinyl)-1-(6-methoxypyridazin-3-yl)ethanone
CID 103373346
4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
CID 116550854
1-(3-amino-5-bromophenyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116597271
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-(3,5-dimethylphenyl)ethanone
CID 116585354
2-(5-bromo-3-pyridinyl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105128836
2-(aminomethyl)-N-(4-bromo-2,6-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 66377996
2-(5-bromo-3-pyridinyl)-1-(4-methylquinolin-2-yl)ethanone
CID 114754739
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116585161
1-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-2-thiophen-3-ylethanone
CID 116585550
1-(5-bromo-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 112731549

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone (CID 116585346) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone is NCc1nc(C(=O)Cc2cncc(Br)c2)cs1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone?
The InChIKey is LEOCQQINIVDTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c12-8-1-7(4-14-5-8)2-10(16)9-6-17-11(3-13)15-9/h1,4-6H,2-3,13H2.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone has a molecular weight of 312.19 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-bromo-3-pyridinyl)ethanone is sourced from PubChem (CID 116585346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).