1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine

C17H20N2O3S — CID 86972342

IUPAC1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine
SMILESO=[N+]([O-])c1cc(CN2CCCC(COc3ccccc3)C2)cs1
InChIInChI=1S/C17H20N2O3S/c20-19(21)17-9-15(13-23-17)11-18-8-4-5-14(10-18)12-22-16-6-2-1-3-7-16/h1-3,6-7,9,13-14H,4-5,8,10-12H2
InChIKeyHVQDMYJBEBVVQE-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.95
Rot. Bonds6

About 1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine

1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine (PubChem CID 86972342) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine.

Molecular Properties

Compound Name1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine
PubChem CID86972342
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine
SMILESO=[N+]([O-])c1cc(CN2CCCC(COc3ccccc3)C2)cs1
InChIInChI=1S/C17H20N2O3S/c20-19(21)17-9-15(13-23-17)11-18-8-4-5-14(10-18)12-22-16-6-2-1-3-7-16/h1-3,6-7,9,13-14H,4-5,8,10-12H2
InChIKeyHVQDMYJBEBVVQE-UHFFFAOYSA-N
XLogP3.95
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine?
The IUPAC name of 1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine (CID 86972342) is 1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine.
What is the SMILES notation for 1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine?
The canonical SMILES for 1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine is O=[N+]([O-])c1cc(CN2CCCC(COc3ccccc3)C2)cs1.
What is the InChIKey of 1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine?
The InChIKey is HVQDMYJBEBVVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-19(21)17-9-15(13-23-17)11-18-8-4-5-14(10-18)12-22-16-6-2-1-3-7-16/h1-3,6-7,9,13-14H,4-5,8,10-12H2.
What are the key properties of 1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine?
1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine has a molecular weight of 332.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine is sourced from PubChem (CID 86972342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).