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

C13H16N4O2S — CID 124886744

IUPACN-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine
SMILESCCc1nc([C@H](C)Nc2ncc(C)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C13H16N4O2S/c1-4-12-16-10(7-20-12)9(3)15-13-11(17(18)19)5-8(2)6-14-13/h5-7,9H,4H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyHYFAIKDOVDXIQA-VIFPVBQESA-N
MW292.36 g/mol
LogP3.49
Rot. Bonds5

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

N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine (PubChem CID 124886744) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine
PubChem CID124886744
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine
SMILESCCc1nc([C@H](C)Nc2ncc(C)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C13H16N4O2S/c1-4-12-16-10(7-20-12)9(3)15-13-11(17(18)19)5-8(2)6-14-13/h5-7,9H,4H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyHYFAIKDOVDXIQA-VIFPVBQESA-N
XLogP3.49
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.49
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-{2-[1H-Imidazol-4-yl]ethylthio}-5-nitropyridine
CID 10220586
2-(5-nitropyridin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 4912342
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-tert-butyl-N-pyridin-3-yl-1,3-thiazol-2-amine
CID 3503800
4-(1-amino-2-methylpropyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine
CID 46943064
2-[(1H-Imidazol-4-yl)methylthio]-5-nitropyridine
CID 10331662
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
2-(5-Nitro-pyridin-2-ylsulfanyl)-N-thiazol-2-yl-propionamide
CID 6500990
3-nitro-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 2800353
N-(4-Nitrophenyl)-4-(4-pyridinyl)-1,3-thiazol-2-amine
CID 3774733

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine (CID 124886744) is N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine is CCc1nc([C@H](C)Nc2ncc(C)cc2[N+](=O)[O-])cs1.
What is the InChIKey of N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine?
The InChIKey is HYFAIKDOVDXIQA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-4-12-16-10(7-20-12)9(3)15-13-11(17(18)19)5-8(2)6-14-13/h5-7,9H,4H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine?
N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine has a molecular weight of 292.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 124886744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).