2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide

C20H31N3O3S — CID 67726286

IUPAC2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
SMILESO=C(CSCCCO)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C20H31N3O3S/c24-12-6-14-27-17-19(25)21-8-2-5-13-26-20-15-18(7-9-22-20)16-23-10-3-1-4-11-23/h2,5,7,9,15,24H,1,3-4,6,8,10-14,16-17H2,(H,21,25)/b5-2-
InChIKeyJKZVUPQWLXNIPR-DJWKRKHSSA-N
MW393.55 g/mol
LogP2.23
Rot. Bonds12

About 2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide

2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide (PubChem CID 67726286) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
PubChem CID67726286
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
SMILESO=C(CSCCCO)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C20H31N3O3S/c24-12-6-14-27-17-19(25)21-8-2-5-13-26-20-15-18(7-9-22-20)16-23-10-3-1-4-11-23/h2,5,7,9,15,24H,1,3-4,6,8,10-14,16-17H2,(H,21,25)/b5-2-
InChIKeyJKZVUPQWLXNIPR-DJWKRKHSSA-N
XLogP2.23
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide with MolForge

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Related Compounds

4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
CID 67725591
2-[2-oxo-2-[[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]ethyl]sulfanylethyl acetate
CID 67725651
3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
CID 139915599
N'-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]pentanediamide
CID 139915589
N'-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]propanediamide
CID 67845640
S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate
CID 57317403
N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide
CID 139915609
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-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 14696541
4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]butan-1-ol
CID 15228214

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide (CID 67726286) is 2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide is O=C(CSCCCO)NC/C=C\COc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
The InChIKey is JKZVUPQWLXNIPR-DJWKRKHSSA-N. The full InChI is InChI=1S/C20H31N3O3S/c24-12-6-14-27-17-19(25)21-8-2-5-13-26-20-15-18(7-9-22-20)16-23-10-3-1-4-11-23/h2,5,7,9,15,24H,1,3-4,6,8,10-14,16-17H2,(H,21,25)/b5-2-.
What are the key properties of 2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide has a molecular weight of 393.55 g/mol, XLogP of 2.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide is sourced from PubChem (CID 67726286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).