3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide

C13H14N4O3S — CID 106050016

IUPAC3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
SMILESCc1nc(CCNC(=O)c2cccc(N)c2[N+](=O)[O-])cs1
InChIInChI=1S/C13H14N4O3S/c1-8-16-9(7-21-8)5-6-15-13(18)10-3-2-4-11(14)12(10)17(19)20/h2-4,7H,5-6,14H2,1H3,(H,15,18)
InChIKeyAURZGHDEMOOQFO-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.91
Rot. Bonds5

About 3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide

3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide (PubChem CID 106050016) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
PubChem CID106050016
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
SMILESCc1nc(CCNC(=O)c2cccc(N)c2[N+](=O)[O-])cs1
InChIInChI=1S/C13H14N4O3S/c1-8-16-9(7-21-8)5-6-15-13(18)10-3-2-4-11(14)12(10)17(19)20/h2-4,7H,5-6,14H2,1H3,(H,15,18)
InChIKeyAURZGHDEMOOQFO-UHFFFAOYSA-N
XLogP1.91
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 106032973
3-amino-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115548148
2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-nitrobenzamide
CID 38163378
2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 103809575
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-nitrobenzamide
CID 16960634
2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 110312775
2-bromo-5-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 103773108
2-(3-hydroxyprop-1-ynyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 106041902
3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 115548682
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
2,5-dihydroxy-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 106037293

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide (CID 106050016) is 3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide is Cc1nc(CCNC(=O)c2cccc(N)c2[N+](=O)[O-])cs1.
What is the InChIKey of 3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide?
The InChIKey is AURZGHDEMOOQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-16-9(7-21-8)5-6-15-13(18)10-3-2-4-11(14)12(10)17(19)20/h2-4,7H,5-6,14H2,1H3,(H,15,18).
What are the key properties of 3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide?
3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide has a molecular weight of 306.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 106050016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).