2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide

C19H17N3O4S — CID 46003414

IUPAC2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(COc2ccc([N+](=O)[O-])cc2)n1)c1ccccc1
InChIInChI=1S/C19H17N3O4S/c1-13(14-5-3-2-4-6-14)20-19(23)17-12-27-18(21-17)11-26-16-9-7-15(8-10-16)22(24)25/h2-10,12-13H,11H2,1H3,(H,20,23)
InChIKeyRIMFHGLYXXTUKC-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.12
Rot. Bonds7

About 2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide

2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 46003414) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID46003414
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(NC(=O)c1csc(COc2ccc([N+](=O)[O-])cc2)n1)c1ccccc1
InChIInChI=1S/C19H17N3O4S/c1-13(14-5-3-2-4-6-14)20-19(23)17-12-27-18(21-17)11-26-16-9-7-15(8-10-16)22(24)25/h2-10,12-13H,11H2,1H3,(H,20,23)
InChIKeyRIMFHGLYXXTUKC-UHFFFAOYSA-N
XLogP4.12
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.12
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

N-[(1S)-1-phenylethyl]-2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93158586
2-[(2,3-dimethylphenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 46003366
N-[(2S)-butan-2-yl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93158707
2-[(2,5-dichlorophenoxy)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 93158742
N-[2-[(4-nitrobenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 46105789
2-[(4-fluorophenoxy)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 24712831
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770587
2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46003417
2-(4-ethoxyanilino)-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 16954861
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
2-[(4-methoxyphenoxy)methyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 24712411
2-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81363190

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide (CID 46003414) is 2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide is CC(NC(=O)c1csc(COc2ccc([N+](=O)[O-])cc2)n1)c1ccccc1.
What is the InChIKey of 2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RIMFHGLYXXTUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-13(14-5-3-2-4-6-14)20-19(23)17-12-27-18(21-17)11-26-16-9-7-15(8-10-16)22(24)25/h2-10,12-13H,11H2,1H3,(H,20,23).
What are the key properties of 2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenoxy)methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46003414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).