N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide

C14H16N4O3S — CID 119509488

IUPACN-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCCNCCNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H16N4O3S/c1-2-15-6-7-16-13(19)12-9-22-14(17-12)10-4-3-5-11(8-10)18(20)21/h3-5,8-9,15H,2,6-7H2,1H3,(H,16,19)
InChIKeyRJONDJYXLGCRSL-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.06
Rot. Bonds7

About N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide

N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 119509488) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID119509488
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCCNCCNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H16N4O3S/c1-2-15-6-7-16-13(19)12-9-22-14(17-12)10-4-3-5-11(8-10)18(20)21/h3-5,8-9,15H,2,6-7H2,1H3,(H,16,19)
InChIKeyRJONDJYXLGCRSL-UHFFFAOYSA-N
XLogP2.06
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 111433598
N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639
2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119199433
2-(4-chlorophenyl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 119508471
N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119588771
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119568446
N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]ethanamine
CID 64543684
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119507081
N-[2-(ethylamino)ethyl]-2-(2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119508196
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120602389

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 119509488) is N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is CCNCCNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RJONDJYXLGCRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-2-15-6-7-16-13(19)12-9-22-14(17-12)10-4-3-5-11(8-10)18(20)21/h3-5,8-9,15H,2,6-7H2,1H3,(H,16,19).
What are the key properties of N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide?
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 320.37 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119509488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).