N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide

C22H23N3O3S — CID 174704387

IUPACN-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCc1nc(NC(=O)c2ccccc2)sc1C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-2-3-14-19-20(18(15-25(27)28)16-10-6-4-7-11-16)29-22(23-19)24-21(26)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,24,26)
InChIKeySKSZWDCWKNJICF-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.15
Rot. Bonds9

About N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide

N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 174704387) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID174704387
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCc1nc(NC(=O)c2ccccc2)sc1C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-2-3-14-19-20(18(15-25(27)28)16-10-6-4-7-11-16)29-22(23-19)24-21(26)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,24,26)
InChIKeySKSZWDCWKNJICF-UHFFFAOYSA-N
XLogP5.15
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 175388617
N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
CID 141352348
4-butyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylic acid
CID 82226417
N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 71626014
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946235
N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide
CID 141316341
N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide
CID 71627013
N-(7-nitro-1,3-benzothiazol-2-yl)benzamide
CID 13481964
2-(2-benzamido-4-methyl-1,3-thiazol-5-yl)acetic acid
CID 82058764
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide
CID 22015740

Frequently Asked Questions

What is the IUPAC name of N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide (CID 174704387) is N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide is CCCCc1nc(NC(=O)c2ccccc2)sc1C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is SKSZWDCWKNJICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-2-3-14-19-20(18(15-25(27)28)16-10-6-4-7-11-16)29-22(23-19)24-21(26)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,24,26).
What are the key properties of N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide?
N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 409.51 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 174704387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).