4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide

C22H26N4O5S — CID 46456024

IUPAC4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C22H26N4O5S/c1-22(2,3)16-6-4-15(5-7-16)20(28)23-14-18(27)24-10-12-25(13-11-24)21(29)17-8-9-19(32-17)26(30)31/h4-9H,10-14H2,1-3H3,(H,23,28)
InChIKeyYRBYKLOBHWIVIG-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.67
Rot. Bonds5

About 4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide

4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 46456024) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID46456024
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIInChI=1S/C22H26N4O5S/c1-22(2,3)16-6-4-15(5-7-16)20(28)23-14-18(27)24-10-12-25(13-11-24)21(29)17-8-9-19(32-17)26(30)31/h4-9H,10-14H2,1-3H3,(H,23,28)
InChIKeyYRBYKLOBHWIVIG-UHFFFAOYSA-N
XLogP2.67
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.67
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

(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-tert-butylbenzamide
CID 34839400
N-ethyl-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43077005
4-tert-butyl-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
CID 27258300
4-chloro-N-[3-methyl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 46456224
4-tert-butyl-N-[2-oxo-2-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperazin-1-yl]ethyl]benzamide
CID 86891176
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
4-tert-butyl-N-[2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]benzamide
CID 36802749
2-cyclopent-2-en-1-yl-1-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 46455985
4-tert-butyl-N-[2-oxo-2-(4-quinolin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 108764072
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2560876
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide (CID 46456024) is 4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide is CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is YRBYKLOBHWIVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-22(2,3)16-6-4-15(5-7-16)20(28)23-14-18(27)24-10-12-25(13-11-24)21(29)17-8-9-19(32-17)26(30)31/h4-9H,10-14H2,1-3H3,(H,23,28).
What are the key properties of 4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide?
4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 458.54 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 46456024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).