4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide

C13H14N4O3S — CID 104579379

IUPAC4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
SMILESCCNc1ccc(C(=O)NCc2cncs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-2-15-11-4-3-9(5-12(11)17(19)20)13(18)16-7-10-6-14-8-21-10/h3-6,8,15H,2,7H2,1H3,(H,16,18)
InChIKeyOMCCQWGFKSAGEN-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.41
Rot. Bonds6

About 4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide

4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide (PubChem CID 104579379) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
PubChem CID104579379
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
SMILESCCNc1ccc(C(=O)NCc2cncs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-2-15-11-4-3-9(5-12(11)17(19)20)13(18)16-7-10-6-14-8-21-10/h3-6,8,15H,2,7H2,1H3,(H,16,18)
InChIKeyOMCCQWGFKSAGEN-UHFFFAOYSA-N
XLogP2.41
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
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

4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 64525971
N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide
CID 82993126
4-fluoro-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760174
4-(ethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 26362764
4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
CID 115666689
methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
CID 104577397
N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide
CID 82991748
N-(5-bromo-1,3-thiazol-2-yl)-4-(ethylamino)-3-nitrobenzamide
CID 62180552
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298199
4-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 61465473
N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
CID 114617541

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide?
The IUPAC name of 4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide (CID 104579379) is 4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide is CCNc1ccc(C(=O)NCc2cncs2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide?
The InChIKey is OMCCQWGFKSAGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-15-11-4-3-9(5-12(11)17(19)20)13(18)16-7-10-6-14-8-21-10/h3-6,8,15H,2,7H2,1H3,(H,16,18).
What are the key properties of 4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide?
4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide has a molecular weight of 306.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide is sourced from PubChem (CID 104579379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).