3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine

C10H9BrN4O2S — CID 114128057

IUPAC3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine
SMILESCc1cnc(CNc2c(Br)cncc2[N+](=O)[O-])s1
InChIInChI=1S/C10H9BrN4O2S/c1-6-2-13-9(18-6)5-14-10-7(11)3-12-4-8(10)15(16)17/h2-4H,5H2,1H3,(H,12,14)
InChIKeyLTCRQCGJMUTZLU-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.13
Rot. Bonds4

About 3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine

3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine (PubChem CID 114128057) has the molecular formula C10H9BrN4O2S and a molecular weight of 329.18 g/mol. Its IUPAC name is 3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine
PubChem CID114128057
Molecular FormulaC10H9BrN4O2S
Molecular Weight329.18 g/mol
Exact Mass327.96
IUPAC Name3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine
SMILESCc1cnc(CNc2c(Br)cncc2[N+](=O)[O-])s1
InChIInChI=1S/C10H9BrN4O2S/c1-6-2-13-9(18-6)5-14-10-7(11)3-12-4-8(10)15(16)17/h2-4H,5H2,1H3,(H,12,14)
InChIKeyLTCRQCGJMUTZLU-UHFFFAOYSA-N
XLogP3.13
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.13
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'}

Analyze 3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine (CID 114128057) is 3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine is Cc1cnc(CNc2c(Br)cncc2[N+](=O)[O-])s1.
What is the InChIKey of 3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine?
The InChIKey is LTCRQCGJMUTZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O2S/c1-6-2-13-9(18-6)5-14-10-7(11)3-12-4-8(10)15(16)17/h2-4H,5H2,1H3,(H,12,14).
What are the key properties of 3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine?
3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine has a molecular weight of 329.18 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine is sourced from PubChem (CID 114128057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).