S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate

C20H29N3O3S — CID 57317403

IUPACS-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCC=CCOc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C20H29N3O3S/c1-17(24)27-14-8-19(25)21-9-3-6-13-26-20-15-18(7-10-22-20)16-23-11-4-2-5-12-23/h3,6-7,10,15H,2,4-5,8-9,11-14,16H2,1H3,(H,21,25)
InChIKeyLWTLWBHEUMROPI-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.79
Rot. Bonds10

About S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate

S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate (PubChem CID 57317403) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate
PubChem CID57317403
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameS-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCC=CCOc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C20H29N3O3S/c1-17(24)27-14-8-19(25)21-9-3-6-13-26-20-15-18(7-10-22-20)16-23-11-4-2-5-12-23/h3,6-7,10,15H,2,4-5,8-9,11-14,16H2,1H3,(H,21,25)
InChIKeyLWTLWBHEUMROPI-UHFFFAOYSA-N
XLogP2.79
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate with MolForge

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Related Compounds

N'-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]pentanediamide
CID 139915589
3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
CID 139915599
4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
CID 67725591
N'-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]propanediamide
CID 67845640
N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide
CID 139915609
2-[2-oxo-2-[[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]ethyl]sulfanylethyl acetate
CID 67725651
2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 67726286
4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
CID 139652629
1-cyclopentyl-3-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]urea
CID 67725976
2-(furan-3-ylmethylsulfonyl)-N-[(E)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 14696523
2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 10502085
(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-en-1-amine;hydrochloride
CID 121230636

Frequently Asked Questions

What is the IUPAC name of S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate?
The IUPAC name of S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate (CID 57317403) is S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate.
What is the SMILES notation for S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate?
The canonical SMILES for S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate is CC(=O)SCCC(=O)NCC=CCOc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate?
The InChIKey is LWTLWBHEUMROPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-17(24)27-14-8-19(25)21-9-3-6-13-26-20-15-18(7-10-22-20)16-23-11-4-2-5-12-23/h3,6-7,10,15H,2,4-5,8-9,11-14,16H2,1H3,(H,21,25).
What are the key properties of S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate?
S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate has a molecular weight of 391.54 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate is sourced from PubChem (CID 57317403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).