2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide

C21H27N3O4S — CID 10502085

IUPAC2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
SMILESO=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCC2)ccn1
InChIInChI=1S/C21H27N3O4S/c25-20(17-29(26)16-19-6-5-13-27-19)22-8-1-4-12-28-21-14-18(7-9-23-21)15-24-10-2-3-11-24/h1,4-7,9,13-14H,2-3,8,10-12,15-17H2,(H,22,25)/b4-1-
InChIKeyRLBRRVWZGCYEAF-RJRFIUFISA-N
MW417.53 g/mol
LogP2.27
Rot. Bonds11

About 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide

2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide (PubChem CID 10502085) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
PubChem CID10502085
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
SMILESO=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCC2)ccn1
InChIInChI=1S/C21H27N3O4S/c25-20(17-29(26)16-19-6-5-13-27-19)22-8-1-4-12-28-21-14-18(7-9-23-21)15-24-10-2-3-11-24/h1,4-7,9,13-14H,2-3,8,10-12,15-17H2,(H,22,25)/b4-1-
InChIKeyRLBRRVWZGCYEAF-RJRFIUFISA-N
XLogP2.27
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(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
3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
CID 139915599
2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 14696541
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]pentanediamide
CID 139915589
N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide
CID 139915609
2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 67726286
S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate
CID 57317403
2-(furan-3-ylmethylsulfonyl)-N-[(E)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 14696523
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

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
The IUPAC name of 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide (CID 10502085) is 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide.
What is the SMILES notation for 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
The canonical SMILES for 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide is O=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCC2)ccn1.
What is the InChIKey of 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
The InChIKey is RLBRRVWZGCYEAF-RJRFIUFISA-N. The full InChI is InChI=1S/C21H27N3O4S/c25-20(17-29(26)16-19-6-5-13-27-19)22-8-1-4-12-28-21-14-18(7-9-23-21)15-24-10-2-3-11-24/h1,4-7,9,13-14H,2-3,8,10-12,15-17H2,(H,22,25)/b4-1-.
What are the key properties of 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 2.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide is sourced from PubChem (CID 10502085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).