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

C13H16N4O2S — CID 62475344

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine
SMILESCc1nc(C)c(C(C)Nc2ncc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C13H16N4O2S/c1-7-5-11(17(18)19)6-14-13(7)16-9(3)12-8(2)15-10(4)20-12/h5-6,9H,1-4H3,(H,14,16)
InChIKeyROVAGEZRIRLPTH-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.54
Rot. Bonds4

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

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine (PubChem CID 62475344) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine
PubChem CID62475344
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine
SMILESCc1nc(C)c(C(C)Nc2ncc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C13H16N4O2S/c1-7-5-11(17(18)19)6-14-13(7)16-9(3)12-8(2)15-10(4)20-12/h5-6,9H,1-4H3,(H,14,16)
InChIKeyROVAGEZRIRLPTH-UHFFFAOYSA-N
XLogP3.54
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.54
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-nitro-3-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyridine
CID 901267
3-amino-2-({4-nitro-1-methyl-1H-imidazol-5-yl}sulfanyl)pyridine
CID 902029
4-(1-amino-2-methylpropyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine
CID 46943064
N-(2-nitrophenyl)-4-(3-pyridinyl)-1,3-thiazol-2-amine
CID 2960781
N-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2981779
N-(4-Nitrophenyl)-4-(4-pyridinyl)-1,3-thiazol-2-amine
CID 3774733
N-(3-methylphenyl)-4-(3-nitro-4-pyridinyl)-1,3-thiazol-2-amine
CID 44818289
1-(5-Nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 126601205
Pyridine, 3-(4-methyl-5-nitro-2-thiazolyl)-, monohydrochloride
CID 217677
2-({4-nitro-1-methyl-1H-imidazol-5-yl}sulfanyl)-3-methylpyridine
CID 901971
4-(1-amino-3-methylbutyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 46943192
4-(1-amino-2-methylpropyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 49778691

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine (CID 62475344) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine is Cc1nc(C)c(C(C)Nc2ncc([N+](=O)[O-])cc2C)s1.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine?
The InChIKey is ROVAGEZRIRLPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-7-5-11(17(18)19)6-14-13(7)16-9(3)12-8(2)15-10(4)20-12/h5-6,9H,1-4H3,(H,14,16).
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine has a molecular weight of 292.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 62475344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).