methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate

C17H27NO3S2 — CID 163927802

IUPACmethyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
SMILESCOCCCC1CCN(CCSc2cccs2)CC1C(=O)OC
InChIInChI=1S/C17H27NO3S2/c1-20-10-3-5-14-7-8-18(13-15(14)17(19)21-2)9-12-23-16-6-4-11-22-16/h4,6,11,14-15H,3,5,7-10,12-13H2,1-2H3
InChIKeyRFZZCDWODPOGJF-UHFFFAOYSA-N
MW357.54 g/mol
LogP3.38
Rot. Bonds9

About methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate

methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate (PubChem CID 163927802) has the molecular formula C17H27NO3S2 and a molecular weight of 357.54 g/mol. Its IUPAC name is methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
PubChem CID163927802
Molecular FormulaC17H27NO3S2
Molecular Weight357.54 g/mol
Exact Mass357.14
IUPAC Namemethyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
SMILESCOCCCC1CCN(CCSc2cccs2)CC1C(=O)OC
InChIInChI=1S/C17H27NO3S2/c1-20-10-3-5-14-7-8-18(13-15(14)17(19)21-2)9-12-23-16-6-4-11-22-16/h4,6,11,14-15H,3,5,7-10,12-13H2,1-2H3
InChIKeyRFZZCDWODPOGJF-UHFFFAOYSA-N
XLogP3.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
The IUPAC name of methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate (CID 163927802) is methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate is COCCCC1CCN(CCSc2cccs2)CC1C(=O)OC.
What is the InChIKey of methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
The InChIKey is RFZZCDWODPOGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S2/c1-20-10-3-5-14-7-8-18(13-15(14)17(19)21-2)9-12-23-16-6-4-11-22-16/h4,6,11,14-15H,3,5,7-10,12-13H2,1-2H3.
What are the key properties of methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate?
methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate has a molecular weight of 357.54 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxypropyl)-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate is sourced from PubChem (CID 163927802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).