N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide

C21H21N3O4S — CID 18227067

IUPACN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCC(C)(C)c1ccc(-c2csc(NC(=O)COc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H21N3O4S/c1-21(2,3)15-6-4-14(5-7-15)18-13-29-20(22-18)23-19(25)12-28-17-10-8-16(9-11-17)24(26)27/h4-11,13H,12H2,1-3H3,(H,22,23,25)
InChIKeyUFIFQRUKFKKEEF-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.03
Rot. Bonds6

About N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide

N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 18227067) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID18227067
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCC(C)(C)c1ccc(-c2csc(NC(=O)COc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H21N3O4S/c1-21(2,3)15-6-4-14(5-7-15)18-13-29-20(22-18)23-19(25)12-28-17-10-8-16(9-11-17)24(26)27/h4-11,13H,12H2,1-3H3,(H,22,23,25)
InChIKeyUFIFQRUKFKKEEF-UHFFFAOYSA-N
XLogP5.03
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.03
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

2-(4-tert-butylphenoxy)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19178615
2-(3,4-dimethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19176250
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406670
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-methoxyacetamide
CID 51185945
2-(4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide
CID 19227816
2-naphthalen-1-yloxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 1186312
2-(2-bromophenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 1193326
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108726626
N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19178629
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19171311
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate
CID 155808446

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide (CID 18227067) is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide is CC(C)(C)c1ccc(-c2csc(NC(=O)COc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is UFIFQRUKFKKEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-21(2,3)15-6-4-14(5-7-15)18-13-29-20(22-18)23-19(25)12-28-17-10-8-16(9-11-17)24(26)27/h4-11,13H,12H2,1-3H3,(H,22,23,25).
What are the key properties of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 411.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 18227067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).