2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide

About 2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide

2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide (PubChem CID 67867190) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide.

Molecular Properties

Compound Name	2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide
PubChem CID	67867190
Molecular Formula	C23H31N3O3S
Molecular Weight	429.59 g/mol
Exact Mass	429.21
IUPAC Name	2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide
SMILES	CC1CCCN(Cc2ccnc(CC=C(O)CNC(=O)CSCc3ccco3)c2)C1
InChI	InChI=1S/C23H31N3O3S/c1-18-4-2-10-26(14-18)15-19-8-9-24-20(12-19)6-7-21(27)13-25-23(28)17-30-16-22-5-3-11-29-22/h3,5,7-9,11-12,18,27H,2,4,6,10,13-17H2,1H3,(H,25,28)
InChIKey	OPDZXXINEIVNEB-UHFFFAOYSA-N
XLogP	3.94
TPSA	78.60 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide?

The IUPAC name of 2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide (CID 67867190) is 2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide.

What is the SMILES notation for 2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide?

The canonical SMILES for 2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide is CC1CCCN(Cc2ccnc(CC=C(O)CNC(=O)CSCc3ccco3)c2)C1.

What is the InChIKey of 2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide?

The InChIKey is OPDZXXINEIVNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-18-4-2-10-26(14-18)15-19-8-9-24-20(12-19)6-7-21(27)13-25-23(28)17-30-16-22-5-3-11-29-22/h3,5,7-9,11-12,18,27H,2,4,6,10,13-17H2,1H3,(H,25,28).

What are the key properties of 2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide?

2-(furan-2-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide has a molecular weight of 429.59 g/mol, XLogP of 3.94, 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-[2-hydroxy-4-[4-[(3-methylpiperidin-1-yl)methyl]-2-pyridinyl]but-2-enyl]acetamide is sourced from PubChem (CID 67867190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).