N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine

C₁₁H₁₁ClN₄O₂S — CID 141449791

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine (PubChem CID 141449791) has the molecular formula C₁₁H₁₁ClN₄O₂S and a molecular weight of 298.76 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine
• PubChem CID: 141449791
• Molecular Formula: C₁₁H₁₁ClN₄O₂S
• Molecular Weight: 298.76 g/mol
• Exact Mass: 298.03
• IUPAC Name: N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine
• SMILES: Cc1ccc([N+](=O)[O-])c(N(C)Cc2cnc(Cl)s2)n1
• InChI: InChI=1S/C11H11ClN4O2S/c1-7-3-4-9(16(17)18)10(14-7)15(2)6-8-5-13-11(12)19-8/h3-5H,6H2,1-2H3
• InChIKey: DDYNVPSZHNTIRP-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 72.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.76
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine?

The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine (CID 141449791) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine.

What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine?

The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine is Cc1ccc([N+](=O)[O-])c(N(C)Cc2cnc(Cl)s2)n1.

What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine?

The InChIKey is DDYNVPSZHNTIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-7-3-4-9(16(17)18)10(14-7)15(2)6-8-5-13-11(12)19-8/h3-5H,6H2,1-2H3.

What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine?

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine has a molecular weight of 298.76 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine is sourced from PubChem (CID 141449791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141449791 — identifiers, structure, computed properties (public domain)

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