2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide

C22H32N4O3S — CID 22154751

IUPAC2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide
SMILESCN1CCN(Cc2ccnc(CCC(O)CNC(=O)CSCc3ccoc3)c2)CC1
InChIInChI=1S/C22H32N4O3S/c1-25-7-9-26(10-8-25)14-18-4-6-23-20(12-18)2-3-21(27)13-24-22(28)17-30-16-19-5-11-29-15-19/h4-6,11-12,15,21,27H,2-3,7-10,13-14,16-17H2,1H3,(H,24,28)
InChIKeyFWKMLHUOXLPOSD-UHFFFAOYSA-N
MW432.59 g/mol
LogP1.77
Rot. Bonds11

About 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide

2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide (PubChem CID 22154751) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide.

Molecular Properties

Compound Name2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide
PubChem CID22154751
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide
SMILESCN1CCN(Cc2ccnc(CCC(O)CNC(=O)CSCc3ccoc3)c2)CC1
InChIInChI=1S/C22H32N4O3S/c1-25-7-9-26(10-8-25)14-18-4-6-23-20(12-18)2-3-21(27)13-24-22(28)17-30-16-19-5-11-29-15-19/h4-6,11-12,15,21,27H,2-3,7-10,13-14,16-17H2,1H3,(H,24,28)
InChIKeyFWKMLHUOXLPOSD-UHFFFAOYSA-N
XLogP1.77
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide?
The IUPAC name of 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide (CID 22154751) is 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide.
What is the SMILES notation for 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide?
The canonical SMILES for 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide is CN1CCN(Cc2ccnc(CCC(O)CNC(=O)CSCc3ccoc3)c2)CC1.
What is the InChIKey of 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide?
The InChIKey is FWKMLHUOXLPOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-25-7-9-26(10-8-25)14-18-4-6-23-20(12-18)2-3-21(27)13-24-22(28)17-30-16-19-5-11-29-15-19/h4-6,11-12,15,21,27H,2-3,7-10,13-14,16-17H2,1H3,(H,24,28).
What are the key properties of 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide?
2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide has a molecular weight of 432.59 g/mol, XLogP of 1.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethylsulfanyl)-N-[2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]butyl]acetamide is sourced from PubChem (CID 22154751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).