3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide

C21H20N4O3S — CID 8795452

IUPAC3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nccs2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O3S/c26-20(23-17-7-4-15(5-8-17)21-22-10-13-29-21)16-6-9-18(19(14-16)25(27)28)24-11-2-1-3-12-24/h4-10,13-14H,1-3,11-12H2,(H,23,26)
InChIKeyRVKCHMVYIIANJK-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.96
Rot. Bonds5

About 3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide

3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide (PubChem CID 8795452) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
PubChem CID8795452
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nccs2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O3S/c26-20(23-17-7-4-15(5-8-17)21-22-10-13-29-21)16-6-9-18(19(14-16)25(27)28)24-11-2-1-3-12-24/h4-10,13-14H,1-3,11-12H2,(H,23,26)
InChIKeyRVKCHMVYIIANJK-UHFFFAOYSA-N
XLogP4.96
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.96
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

3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 108727383
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 3431064
N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 108747866
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 28674232

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The IUPAC name of 3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide (CID 8795452) is 3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The canonical SMILES for 3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide is O=C(Nc1ccc(-c2nccs2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The InChIKey is RVKCHMVYIIANJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-20(23-17-7-4-15(5-8-17)21-22-10-13-29-21)16-6-9-18(19(14-16)25(27)28)24-11-2-1-3-12-24/h4-10,13-14H,1-3,11-12H2,(H,23,26).
What are the key properties of 3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide has a molecular weight of 408.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 8795452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).