4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide

C21H21N3O5S — CID 2525275

IUPAC4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
SMILESCCOc1ccccc1OCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H21N3O5S/c1-2-28-18-9-3-4-10-19(18)29-12-6-11-20(25)23-21-22-17(14-30-21)15-7-5-8-16(13-15)24(26)27/h3-5,7-10,13-14H,2,6,11-12H2,1H3,(H,22,23,25)
InChIKeyYJWAFEIJRTYSMN-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.91
Rot. Bonds10

About 4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide

4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 2525275) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
PubChem CID2525275
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
SMILESCCOc1ccccc1OCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H21N3O5S/c1-2-28-18-9-3-4-10-19(18)29-12-6-11-20(25)23-21-22-17(14-30-21)15-7-5-8-16(13-15)24(26)27/h3-5,7-10,13-14H,2,6,11-12H2,1H3,(H,22,23,25)
InChIKeyYJWAFEIJRTYSMN-UHFFFAOYSA-N
XLogP4.91
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 19184062
4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 41086935
3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2233229
methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate
CID 176652780
4-(2-ethoxyphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 2679260
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide
CID 84560881
2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 24593908
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 19178918
4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 19202330
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110339479

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (CID 2525275) is 4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is CCOc1ccccc1OCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is YJWAFEIJRTYSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-2-28-18-9-3-4-10-19(18)29-12-6-11-20(25)23-21-22-17(14-30-21)15-7-5-8-16(13-15)24(26)27/h3-5,7-10,13-14H,2,6,11-12H2,1H3,(H,22,23,25).
What are the key properties of 4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 427.48 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 2525275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).