2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate

C41H57N5O8S — CID 174805752

IUPAC2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
SMILESCC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.O=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C22H29N3O4S.C19H28N2O4/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25;1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26);5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)/b5-2-;
InChIKeyLPWBEGOESBOPIE-PVOKDAACSA-N
MW780.00 g/mol
LogP4.78
Rot. Bonds20

About 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate

2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate (PubChem CID 174805752) has the molecular formula C41H57N5O8S and a molecular weight of 780.00 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
PubChem CID174805752
Molecular FormulaC41H57N5O8S
Molecular Weight780.00 g/mol
Exact Mass779.39
IUPAC Name2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
SMILESCC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.O=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C22H29N3O4S.C19H28N2O4/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25;1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26);5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)/b5-2-;
InChIKeyLPWBEGOESBOPIE-PVOKDAACSA-N
XLogP4.78
TPSA152.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.00
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 10502085
2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;2-(furan-2-ylmethylsulfonyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 71749717
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
2-[2-oxo-2-[[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]ethyl]sulfanylethyl acetate
CID 67725651
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
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206
2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 14696541
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
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate?
The IUPAC name of 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate (CID 174805752) is 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate.
What is the SMILES notation for 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate?
The canonical SMILES for 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate is CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.O=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate?
The InChIKey is LPWBEGOESBOPIE-PVOKDAACSA-N. The full InChI is InChI=1S/C22H29N3O4S.C19H28N2O4/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25;1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26);5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)/b5-2-;.
What are the key properties of 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate?
2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate has a molecular weight of 780.00 g/mol, XLogP of 4.78, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide;[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate is sourced from PubChem (CID 174805752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).