2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide

C22H27N3O3S — CID 70357676

IUPAC2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
SMILESO=C(CSCc1ccoc1)NCC(O)=CCc1cc(CC2CC=CCN2)ccn1
InChIInChI=1S/C22H27N3O3S/c26-21(13-25-22(27)16-29-15-18-7-10-28-14-18)5-4-20-12-17(6-9-24-20)11-19-3-1-2-8-23-19/h1-2,5-7,9-10,12,14,19,23,26H,3-4,8,11,13,15-16H2,(H,25,27)
InChIKeyLWBZQEYTWBTLQQ-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.17
Rot. Bonds10

About 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide

2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide (PubChem CID 70357676) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide.

Molecular Properties

Compound Name2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
PubChem CID70357676
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide
SMILESO=C(CSCc1ccoc1)NCC(O)=CCc1cc(CC2CC=CCN2)ccn1
InChIInChI=1S/C22H27N3O3S/c26-21(13-25-22(27)16-29-15-18-7-10-28-14-18)5-4-20-12-17(6-9-24-20)11-19-3-1-2-8-23-19/h1-2,5-7,9-10,12,14,19,23,26H,3-4,8,11,13,15-16H2,(H,25,27)
InChIKeyLWBZQEYTWBTLQQ-UHFFFAOYSA-N
XLogP3.17
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The IUPAC name of 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide (CID 70357676) is 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide.
What is the SMILES notation for 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The canonical SMILES for 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide is O=C(CSCc1ccoc1)NCC(O)=CCc1cc(CC2CC=CCN2)ccn1.
What is the InChIKey of 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
The InChIKey is LWBZQEYTWBTLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-21(13-25-22(27)16-29-15-18-7-10-28-14-18)5-4-20-12-17(6-9-24-20)11-19-3-1-2-8-23-19/h1-2,5-7,9-10,12,14,19,23,26H,3-4,8,11,13,15-16H2,(H,25,27).
What are the key properties of 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide?
2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide has a molecular weight of 413.54 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-(1,2,3,6-tetrahydropyridin-2-ylmethyl)-2-pyridinyl]but-2-enyl]acetamide is sourced from PubChem (CID 70357676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).