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

C22H29N3O4S — CID 3873

IUPAC2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
SMILESO=C(CS(=O)Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C22H29N3O4S/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/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)
InChIKeyKMZQAVXSMUKBPD-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.66
Rot. Bonds11

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

2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide (PubChem CID 3873) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
PubChem CID3873
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
SMILESO=C(CS(=O)Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C22H29N3O4S/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/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)
InChIKeyKMZQAVXSMUKBPD-UHFFFAOYSA-N
XLogP2.66
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
The IUPAC name of 2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide (CID 3873) is 2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide.
What is the SMILES notation for 2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
The canonical SMILES for 2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide is O=C(CS(=O)Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of 2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
The InChIKey is KMZQAVXSMUKBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/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/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26).
What are the key properties of 2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide?
2-(furan-2-ylmethylsulfinyl)-N-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide has a molecular weight of 431.56 g/mol, XLogP of 2.66, 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-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide is sourced from PubChem (CID 3873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).