4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide

C21H33N3O3S — CID 67725591

IUPAC4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
SMILESO=C(CCCSCCO)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C21H33N3O3S/c25-13-16-28-15-6-7-20(26)22-9-2-5-14-27-21-17-19(8-10-23-21)18-24-11-3-1-4-12-24/h2,5,8,10,17,25H,1,3-4,6-7,9,11-16,18H2,(H,22,26)/b5-2-
InChIKeyDLQGOEJQJWXQRJ-DJWKRKHSSA-N
MW407.58 g/mol
LogP2.62
Rot. Bonds13

About 4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide

4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide (PubChem CID 67725591) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
PubChem CID67725591
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
SMILESO=C(CCCSCCO)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C21H33N3O3S/c25-13-16-28-15-6-7-20(26)22-9-2-5-14-27-21-17-19(8-10-23-21)18-24-11-3-1-4-12-24/h2,5,8,10,17,25H,1,3-4,6-7,9,11-16,18H2,(H,22,26)/b5-2-
InChIKeyDLQGOEJQJWXQRJ-DJWKRKHSSA-N
XLogP2.62
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.62
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 4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 67726286
N'-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]pentanediamide
CID 139915589
S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate
CID 57317403
3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
CID 139915599
4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
CID 139652629
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
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 4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide (CID 67725591) is 4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide is O=C(CCCSCCO)NC/C=C\COc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide?
The InChIKey is DLQGOEJQJWXQRJ-DJWKRKHSSA-N. The full InChI is InChI=1S/C21H33N3O3S/c25-13-16-28-15-6-7-20(26)22-9-2-5-14-27-21-17-19(8-10-23-21)18-24-11-3-1-4-12-24/h2,5,8,10,17,25H,1,3-4,6-7,9,11-16,18H2,(H,22,26)/b5-2-.
What are the key properties of 4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide?
4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide has a molecular weight of 407.58 g/mol, XLogP of 2.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide is sourced from PubChem (CID 67725591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).