2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine

C17H27ClN2O2S — CID 110185796

IUPAC2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine
SMILESCCOC(CCN1CCC(Sc2cccc(Cl)n2)CC1)OCC
InChIInChI=1S/C17H27ClN2O2S/c1-3-21-17(22-4-2)10-13-20-11-8-14(9-12-20)23-16-7-5-6-15(18)19-16/h5-7,14,17H,3-4,8-13H2,1-2H3
InChIKeyASYUIHHHPSRFHS-UHFFFAOYSA-N
MW358.94 g/mol
LogP4.08
Rot. Bonds9

About 2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine

2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine (PubChem CID 110185796) has the molecular formula C17H27ClN2O2S and a molecular weight of 358.94 g/mol. Its IUPAC name is 2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine.

Molecular Properties

Compound Name2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine
PubChem CID110185796
Molecular FormulaC17H27ClN2O2S
Molecular Weight358.94 g/mol
Exact Mass358.15
IUPAC Name2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine
SMILESCCOC(CCN1CCC(Sc2cccc(Cl)n2)CC1)OCC
InChIInChI=1S/C17H27ClN2O2S/c1-3-21-17(22-4-2)10-13-20-11-8-14(9-12-20)23-16-7-5-6-15(18)19-16/h5-7,14,17H,3-4,8-13H2,1-2H3
InChIKeyASYUIHHHPSRFHS-UHFFFAOYSA-N
XLogP4.08
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.94
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Fopirtoline
CID 65704
Fopirtolina
CID 3029365
2-Chloro-6-[1-(3-fluoropropyl)piperidin-4-yl]sulfanylpyridine
CID 13563988
2-Chloro-6-(1-methylpiperidin-4-yl)sulfanyl-1-oxidopyridin-1-ium
CID 13564019
2-[(6-chloro-2-pyridinyl)sulfanyl]-N,N-diethylethanamine
CID 65668120
2-Chloro-6-(1-methylpiperidin-4-yl)sulfanylpyridine
CID 4123113
2-Chloro-6-[(1-methylpiperidin-4-yl)methylsulfanyl]pyridine
CID 10491348
2-Chloro-6-[(1-methylpiperidin-2-yl)methylsulfanyl]pyridine
CID 10515276
2-Chloro-6-[(1-methylpiperidin-3-yl)methylsulfanyl]pyridine
CID 10848717
2-Chloro-6-(1-methylpiperidin-4-yl)sulfanylpyridine;hydrochloride
CID 13563946
2-Chloro-6-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]pyridine
CID 13563959
2-Chloro-6-(1-prop-2-enylpiperidin-4-yl)sulfanylpyridine
CID 13563971

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine?
The IUPAC name of 2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine (CID 110185796) is 2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine.
What is the SMILES notation for 2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine?
The canonical SMILES for 2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine is CCOC(CCN1CCC(Sc2cccc(Cl)n2)CC1)OCC.
What is the InChIKey of 2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine?
The InChIKey is ASYUIHHHPSRFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2S/c1-3-21-17(22-4-2)10-13-20-11-8-14(9-12-20)23-16-7-5-6-15(18)19-16/h5-7,14,17H,3-4,8-13H2,1-2H3.
What are the key properties of 2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine?
2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine has a molecular weight of 358.94 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(3,3-diethoxypropyl)piperidin-4-yl]sulfanylpyridine is sourced from PubChem (CID 110185796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).