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

C12H14N4O2S — CID 103704528

IUPACN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine
SMILESCCc1cnc(CNc2nccc(C)c2[N+](=O)[O-])s1
InChIInChI=1S/C12H14N4O2S/c1-3-9-6-14-10(19-9)7-15-12-11(16(17)18)8(2)4-5-13-12/h4-6H,3,7H2,1-2H3,(H,13,15)
InChIKeyZPGMUACQLDDQLC-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.93
Rot. Bonds5

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

N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine (PubChem CID 103704528) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine
PubChem CID103704528
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine
SMILESCCc1cnc(CNc2nccc(C)c2[N+](=O)[O-])s1
InChIInChI=1S/C12H14N4O2S/c1-3-9-6-14-10(19-9)7-15-12-11(16(17)18)8(2)4-5-13-12/h4-6H,3,7H2,1-2H3,(H,13,15)
InChIKeyZPGMUACQLDDQLC-UHFFFAOYSA-N
XLogP2.93
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.93
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

2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-4-methylpyridine-3-carboxylic acid
CID 114129166
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-methyl-3-nitropyridin-2-amine
CID 103780073
4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114956616
4-methyl-3-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
CID 133379919
4-methyl-N-[(4-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903275
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-4-amine
CID 103704513
4-methyl-3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78966269
4-methyl-3-nitro-N-pentylpyridin-2-amine
CID 57153384
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitropyridine-4-carbonitrile
CID 80719137
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 103701893
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 133341186
4-methyl-N-(3-methylbut-2-enyl)-3-nitropyridin-2-amine
CID 103525180

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine (CID 103704528) is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine is CCc1cnc(CNc2nccc(C)c2[N+](=O)[O-])s1.
What is the InChIKey of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine?
The InChIKey is ZPGMUACQLDDQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-9-6-14-10(19-9)7-15-12-11(16(17)18)8(2)4-5-13-12/h4-6H,3,7H2,1-2H3,(H,13,15).
What are the key properties of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine?
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine has a molecular weight of 278.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 103704528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).