2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide

C22H29N3O3S — CID 19963688

IUPAC2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
SMILESO=C(CSCc1ccco1)NC/C(O)=C/Cc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C22H29N3O3S/c26-20(14-24-22(27)17-29-16-21-5-4-12-28-21)7-6-19-13-18(8-9-23-19)15-25-10-2-1-3-11-25/h4-5,7-9,12-13,26H,1-3,6,10-11,14-17H2,(H,24,27)/b20-7-
InChIKeyWXRVIEHSNUISGB-SCDVKCJHSA-N
MW415.56 g/mol
LogP3.69
Rot. Bonds10

About 2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide

2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide (PubChem CID 19963688) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
PubChem CID19963688
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
SMILESO=C(CSCc1ccco1)NC/C(O)=C/Cc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C22H29N3O3S/c26-20(14-24-22(27)17-29-16-21-5-4-12-28-21)7-6-19-13-18(8-9-23-19)15-25-10-2-1-3-11-25/h4-5,7-9,12-13,26H,1-3,6,10-11,14-17H2,(H,24,27)/b20-7-
InChIKeyWXRVIEHSNUISGB-SCDVKCJHSA-N
XLogP3.69
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide with MolForge

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Related Compounds

2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide
CID 67867190
2-(2-aminoethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 18915901
2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 22154787
(E)-1-chloro-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-en-2-ol
CID 67804565
2-(furan-2-ylmethylsulfanyl)-N-[(E)-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 14696541
N-[(Z)-4-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-hydroxybut-2-enyl]-2-(furan-3-ylmethylsulfanyl)acetamide
CID 22154746
2-(furan-3-ylmethylsulfonyl)-N-[(Z)-2-hydroxy-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 22154764
2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
CID 70357676
N-(cyclohexylmethyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780967
tert-butyl N-(2-fluorosulfanylacetyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]carbamate
CID 19963698
2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 10502085
(E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol
CID 67867548

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The IUPAC name of 2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide (CID 19963688) is 2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide.
What is the SMILES notation for 2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The canonical SMILES for 2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide is O=C(CSCc1ccco1)NC/C(O)=C/Cc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of 2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The InChIKey is WXRVIEHSNUISGB-SCDVKCJHSA-N. The full InChI is InChI=1S/C22H29N3O3S/c26-20(14-24-22(27)17-29-16-21-5-4-12-28-21)7-6-19-13-18(8-9-23-19)15-25-10-2-1-3-11-25/h4-5,7-9,12-13,26H,1-3,6,10-11,14-17H2,(H,24,27)/b20-7-.
What are the key properties of 2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylsulfanyl)-N-[(Z)-2-hydroxy-4-[4-(piperidin-1-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide is sourced from PubChem (CID 19963688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).