4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine

C17H20N2O2S — CID 2838714

IUPAC4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(CN2CCC(Cc3ccccc3)CC2)s1
InChIInChI=1S/C17H20N2O2S/c20-19(21)17-7-6-16(22-17)13-18-10-8-15(9-11-18)12-14-4-2-1-3-5-14/h1-7,15H,8-13H2
InChIKeyLDBCMGQCYBTIMF-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.11
Rot. Bonds5

About 4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine

4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine (PubChem CID 2838714) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine
PubChem CID2838714
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(CN2CCC(Cc3ccccc3)CC2)s1
InChIInChI=1S/C17H20N2O2S/c20-19(21)17-7-6-16(22-17)13-18-10-8-15(9-11-18)12-14-4-2-1-3-5-14/h1-7,15H,8-13H2
InChIKeyLDBCMGQCYBTIMF-UHFFFAOYSA-N
XLogP4.11
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 753940
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CID 791316
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline
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CID 162364859
4-benzyl-1-(3-nitrophenyl)piperidine
CID 11652301
[1-[(5-nitrothiophen-2-yl)methyl]pyrrolidin-2-yl]methanamine
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4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine
CID 3131954
3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
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CID 46573482

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine?
The IUPAC name of 4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine (CID 2838714) is 4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine?
The canonical SMILES for 4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine is O=[N+]([O-])c1ccc(CN2CCC(Cc3ccccc3)CC2)s1.
What is the InChIKey of 4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine?
The InChIKey is LDBCMGQCYBTIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c20-19(21)17-7-6-16(22-17)13-18-10-8-15(9-11-18)12-14-4-2-1-3-5-14/h1-7,15H,8-13H2.
What are the key properties of 4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine?
4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine has a molecular weight of 316.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine is sourced from PubChem (CID 2838714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).