4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide

C17H21N3O4S — CID 66825226

IUPAC4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)NCCOC
InChIInChI=1S/C17H21N3O4S/c1-3-4-5-14-15(16(21)18-10-11-24-2)25-17(19-14)12-6-8-13(9-7-12)20(22)23/h6-9H,3-5,10-11H2,1-2H3,(H,18,21)
InChIKeyDIVDKDDEUACSQL-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.44
Rot. Bonds9

About 4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide

4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 66825226) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
PubChem CID66825226
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)NCCOC
InChIInChI=1S/C17H21N3O4S/c1-3-4-5-14-15(16(21)18-10-11-24-2)25-17(19-14)12-6-8-13(9-7-12)20(22)23/h6-9H,3-5,10-11H2,1-2H3,(H,18,21)
InChIKeyDIVDKDDEUACSQL-UHFFFAOYSA-N
XLogP3.44
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 57231235
N-(2-methoxyethyl)-2-[(4-nitrophenyl)methylamino]acetamide
CID 60691812
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 58934113
N-(2-methoxyethyl)-5-nitropyridine-3-carboxamide
CID 54022575
2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride
CID 22491987
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
2-(4-methoxyphenyl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]-1,3-thiazole-5-carboxamide
CID 9456699
N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824213

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide (CID 66825226) is 4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide is CCCCc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)NCCOC.
What is the InChIKey of 4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is DIVDKDDEUACSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-3-4-5-14-15(16(21)18-10-11-24-2)25-17(19-14)12-6-8-13(9-7-12)20(22)23/h6-9H,3-5,10-11H2,1-2H3,(H,18,21).
What are the key properties of 4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(2-methoxyethyl)-2-(4-nitrophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 66825226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).