N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide

C21H20N4O4S — CID 46820400

IUPACN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H20N4O4S/c1-14(26)22-12-2-3-15-4-6-16(7-5-15)19-13-30-21(23-19)24-20(27)17-8-10-18(11-9-17)25(28)29/h4-11,13H,2-3,12H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyWKTBYEUTMIIASI-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.04
Rot. Bonds8

About N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 46820400) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID46820400
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H20N4O4S/c1-14(26)22-12-2-3-15-4-6-16(7-5-15)19-13-30-21(23-19)24-20(27)17-8-10-18(11-9-17)25(28)29/h4-11,13H,2-3,12H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyWKTBYEUTMIIASI-UHFFFAOYSA-N
XLogP4.04
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.04
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

4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
CID 112773146
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-chloro-4-nitrobenzamide
CID 46668578
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
CID 112816807
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 36531308
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-aminoacetamide;hydrochloride
CID 119271984
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-methylthiadiazole-5-carboxamide
CID 112773417
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55382259
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 27993083

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 46820400) is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide is CC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is WKTBYEUTMIIASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-14(26)22-12-2-3-15-4-6-16(7-5-15)19-13-30-21(23-19)24-20(27)17-8-10-18(11-9-17)25(28)29/h4-11,13H,2-3,12H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 424.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 46820400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).