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

C11H11BrN4O2S — CID 133412869

IUPAC3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine
SMILESCN(CCc1nccs1)c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H11BrN4O2S/c1-15(4-2-10-13-3-5-19-10)11-9(12)6-8(7-14-11)16(17)18/h3,5-7H,2,4H2,1H3
InChIKeyJOZHKODDDKCYAH-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.89
Rot. Bonds5

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

3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine (PubChem CID 133412869) has the molecular formula C11H11BrN4O2S and a molecular weight of 343.21 g/mol. Its IUPAC name is 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine
PubChem CID133412869
Molecular FormulaC11H11BrN4O2S
Molecular Weight343.21 g/mol
Exact Mass341.98
IUPAC Name3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine
SMILESCN(CCc1nccs1)c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H11BrN4O2S/c1-15(4-2-10-13-3-5-19-10)11-9(12)6-8(7-14-11)16(17)18/h3,5-7H,2,4H2,1H3
InChIKeyJOZHKODDDKCYAH-UHFFFAOYSA-N
XLogP2.89
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
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

3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine
CID 75437556
5-bromo-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-3-amine
CID 133413155
N,6-dimethyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine
CID 133412898
N'-methyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62688298
2-[(3-bromo-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
CID 107484213
ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 79523362
N-(3-bromo-5-nitro-2-pyridinyl)-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116653369
N-[2-(aminomethyl)cyclopentyl]-3-bromo-N-methyl-5-nitropyridin-2-amine
CID 79524147
N-(3-bromo-5-nitro-2-pyridinyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 79534620
5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 133368508
4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine
CID 79531137
N,3-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinolin-2-amine
CID 133413137

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine?
The IUPAC name of 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine (CID 133412869) is 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine is CN(CCc1nccs1)c1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine?
The InChIKey is JOZHKODDDKCYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2S/c1-15(4-2-10-13-3-5-19-10)11-9(12)6-8(7-14-11)16(17)18/h3,5-7H,2,4H2,1H3.
What are the key properties of 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine?
3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine has a molecular weight of 343.21 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 133412869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).