3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine

C11H11BrN4O2S — CID 112697264

IUPAC3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine
SMILESCc1cnc(C(C)Nc2ncc([N+](=O)[O-])cc2Br)s1
InChIInChI=1S/C11H11BrN4O2S/c1-6-4-14-11(19-6)7(2)15-10-9(12)3-8(5-13-10)16(17)18/h3-5,7H,1-2H3,(H,13,15)
InChIKeyHWXLIXRIBQBIJW-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.69
Rot. Bonds4

About 3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine

3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine (PubChem CID 112697264) has the molecular formula C11H11BrN4O2S and a molecular weight of 343.21 g/mol. Its IUPAC name is 3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine
PubChem CID112697264
Molecular FormulaC11H11BrN4O2S
Molecular Weight343.21 g/mol
Exact Mass341.98
IUPAC Name3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine
SMILESCc1cnc(C(C)Nc2ncc([N+](=O)[O-])cc2Br)s1
InChIInChI=1S/C11H11BrN4O2S/c1-6-4-14-11(19-6)7(2)15-10-9(12)3-8(5-13-10)16(17)18/h3-5,7H,1-2H3,(H,13,15)
InChIKeyHWXLIXRIBQBIJW-UHFFFAOYSA-N
XLogP3.69
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-nitropyridin-2-amine
CID 113387431
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 116737291
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
3-bromo-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
CID 113338970
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113415973
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
CID 79534255
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine (CID 112697264) is 3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine is Cc1cnc(C(C)Nc2ncc([N+](=O)[O-])cc2Br)s1.
What is the InChIKey of 3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is HWXLIXRIBQBIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2S/c1-6-4-14-11(19-6)7(2)15-10-9(12)3-8(5-13-10)16(17)18/h3-5,7H,1-2H3,(H,13,15).
What are the key properties of 3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine?
3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine has a molecular weight of 343.21 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 112697264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).