N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide

C17H31N3OS — CID 50983697

IUPACN-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide
SMILESCCSCCN1CCC=C(CCNC(=O)N2CCCCC2)C1
InChIInChI=1S/C17H31N3OS/c1-2-22-14-13-19-10-6-7-16(15-19)8-9-18-17(21)20-11-4-3-5-12-20/h7H,2-6,8-15H2,1H3,(H,18,21)
InChIKeyKWILIVOVCNDQTE-UHFFFAOYSA-N
MW325.52 g/mol
LogP2.96
Rot. Bonds7

About N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide

N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide (PubChem CID 50983697) has the molecular formula C17H31N3OS and a molecular weight of 325.52 g/mol. Its IUPAC name is N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide
PubChem CID50983697
Molecular FormulaC17H31N3OS
Molecular Weight325.52 g/mol
Exact Mass325.22
IUPAC NameN-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide
SMILESCCSCCN1CCC=C(CCNC(=O)N2CCCCC2)C1
InChIInChI=1S/C17H31N3OS/c1-2-22-14-13-19-10-6-7-16(15-19)8-9-18-17(21)20-11-4-3-5-12-20/h7H,2-6,8-15H2,1H3,(H,18,21)
InChIKeyKWILIVOVCNDQTE-UHFFFAOYSA-N
XLogP2.96
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide?
The IUPAC name of N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide (CID 50983697) is N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide?
The canonical SMILES for N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide is CCSCCN1CCC=C(CCNC(=O)N2CCCCC2)C1.
What is the InChIKey of N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide?
The InChIKey is KWILIVOVCNDQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3OS/c1-2-22-14-13-19-10-6-7-16(15-19)8-9-18-17(21)20-11-4-3-5-12-20/h7H,2-6,8-15H2,1H3,(H,18,21).
What are the key properties of N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide?
N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide has a molecular weight of 325.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 50983697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).