N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide

C22H21Cl2N3O3S — CID 175388617

IUPACN-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
SMILESCCCCc1nc(NC(=O)c2ccc(Cl)cc2)sc1C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2N3O3S/c1-2-3-4-19-20(18(13-27(29)30)14-5-9-16(23)10-6-14)31-22(25-19)26-21(28)15-7-11-17(24)12-8-15/h5-12,18H,2-4,13H2,1H3,(H,25,26,28)
InChIKeyPDJMRXPGZYAYEK-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.45
Rot. Bonds9

About N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide

N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide (PubChem CID 175388617) has the molecular formula C22H21Cl2N3O3S and a molecular weight of 478.40 g/mol. Its IUPAC name is N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
PubChem CID175388617
Molecular FormulaC22H21Cl2N3O3S
Molecular Weight478.40 g/mol
Exact Mass477.07
IUPAC NameN-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
SMILESCCCCc1nc(NC(=O)c2ccc(Cl)cc2)sc1C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2N3O3S/c1-2-3-4-19-20(18(13-27(29)30)14-5-9-16(23)10-6-14)31-22(25-19)26-21(28)15-7-11-17(24)12-8-15/h5-12,18H,2-4,13H2,1H3,(H,25,26,28)
InChIKeyPDJMRXPGZYAYEK-UHFFFAOYSA-N
XLogP6.45
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.45
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-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
CID 174704387
N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 71626014
N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]acetamide;hydrobromide
CID 71627013
N-[4-tert-butyl-5-(2-nitro-1-phenylethyl)-1,3-thiazol-2-yl]benzamide
CID 141352348
N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide
CID 141316341
2-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazole
CID 174672169
4-butyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylic acid
CID 82226417
4-chloro-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1327524
1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one
CID 86245212
N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 34306834
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 43836531

Frequently Asked Questions

What is the IUPAC name of N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide (CID 175388617) is N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide is CCCCc1nc(NC(=O)c2ccc(Cl)cc2)sc1C(C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide?
The InChIKey is PDJMRXPGZYAYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S/c1-2-3-4-19-20(18(13-27(29)30)14-5-9-16(23)10-6-14)31-22(25-19)26-21(28)15-7-11-17(24)12-8-15/h5-12,18H,2-4,13H2,1H3,(H,25,26,28).
What are the key properties of N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide?
N-[4-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide has a molecular weight of 478.40 g/mol, XLogP of 6.45, 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-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 175388617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).