4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide

C21H23ClN4O5S — CID 46456224

IUPAC4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C21H23ClN4O5S/c1-13(2)18(23-19(27)14-3-5-15(22)6-4-14)21(29)25-11-9-24(10-12-25)20(28)16-7-8-17(32-16)26(30)31/h3-8,13,18H,9-12H2,1-2H3,(H,23,27)
InChIKeyVQPOTZBAFDYPIT-UHFFFAOYSA-N
MW478.96 g/mol
LogP3.05
Rot. Bonds6

About 4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide

4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide (PubChem CID 46456224) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
PubChem CID46456224
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC Name4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C21H23ClN4O5S/c1-13(2)18(23-19(27)14-3-5-15(22)6-4-14)21(29)25-11-9-24(10-12-25)20(28)16-7-8-17(32-16)26(30)31/h3-8,13,18H,9-12H2,1-2H3,(H,23,27)
InChIKeyVQPOTZBAFDYPIT-UHFFFAOYSA-N
XLogP3.05
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 53.05
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

N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 112799549
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43002401
4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 46456024
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 35807041
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43076987
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 24758633
4-chloro-N-[1-[4-(diethylsulfamoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24598469
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 112760065

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide (CID 46456224) is 4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The InChIKey is VQPOTZBAFDYPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c1-13(2)18(23-19(27)14-3-5-15(22)6-4-14)21(29)25-11-9-24(10-12-25)20(28)16-7-8-17(32-16)26(30)31/h3-8,13,18H,9-12H2,1-2H3,(H,23,27).
What are the key properties of 4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide has a molecular weight of 478.96 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46456224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).