3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide

C19H23N3O4S — CID 24639919

IUPAC3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
SMILESCC1CCN(C(CNC(=O)c2ccc([N+](=O)[O-])c(O)c2)c2cccs2)CC1
InChIInChI=1S/C19H23N3O4S/c1-13-6-8-21(9-7-13)16(18-3-2-10-27-18)12-20-19(24)14-4-5-15(22(25)26)17(23)11-14/h2-5,10-11,13,16,23H,6-9,12H2,1H3,(H,20,24)
InChIKeyQKBFNZRLBFOGNH-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.56
Rot. Bonds6

About 3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide

3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide (PubChem CID 24639919) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
PubChem CID24639919
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
SMILESCC1CCN(C(CNC(=O)c2ccc([N+](=O)[O-])c(O)c2)c2cccs2)CC1
InChIInChI=1S/C19H23N3O4S/c1-13-6-8-21(9-7-13)16(18-3-2-10-27-18)12-20-19(24)14-4-5-15(22(25)26)17(23)11-14/h2-5,10-11,13,16,23H,6-9,12H2,1H3,(H,20,24)
InChIKeyQKBFNZRLBFOGNH-UHFFFAOYSA-N
XLogP3.56
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
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-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 8781620
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006371
3-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 119830765
2,3-dimethyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]quinoxaline-6-carboxamide
CID 42922665
4-methoxy-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35577491
1-acetyl-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydroindole-5-carboxamide
CID 30523873
4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide
CID 112768607
N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(tetrazol-1-yl)benzamide
CID 51969392
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2H-tetrazol-5-yl)benzamide
CID 167959073
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 55606251
N-[4-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 46522585
2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-5-sulfamoylbenzamide
CID 24639911

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
The IUPAC name of 3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide (CID 24639919) is 3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide.
What is the SMILES notation for 3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
The canonical SMILES for 3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide is CC1CCN(C(CNC(=O)c2ccc([N+](=O)[O-])c(O)c2)c2cccs2)CC1.
What is the InChIKey of 3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
The InChIKey is QKBFNZRLBFOGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-13-6-8-21(9-7-13)16(18-3-2-10-27-18)12-20-19(24)14-4-5-15(22(25)26)17(23)11-14/h2-5,10-11,13,16,23H,6-9,12H2,1H3,(H,20,24).
What are the key properties of 3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide?
3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide has a molecular weight of 389.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide is sourced from PubChem (CID 24639919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).