N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide

C23H26N3O5+ — CID 7178353

IUPACN-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide
SMILESO=C(COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)NCc1ccco1
InChIInChI=1S/C23H25N3O5/c27-21-13-20(15-25-8-10-26(11-9-25)18-5-2-1-3-6-18)30-16-22(21)31-17-23(28)24-14-19-7-4-12-29-19/h1-7,12-13,16H,8-11,14-15,17H2,(H,24,28)/p+1
InChIKeyZFUWXKOSVBZQKO-UHFFFAOYSA-O
MW424.48 g/mol
LogP0.83
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide

N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide (PubChem CID 7178353) has the molecular formula C23H26N3O5+ and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide
PubChem CID7178353
Molecular FormulaC23H26N3O5+
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC NameN-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide
SMILESO=C(COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)NCc1ccco1
InChIInChI=1S/C23H25N3O5/c27-21-13-20(15-25-8-10-26(11-9-25)18-5-2-1-3-6-18)30-16-22(21)31-17-23(28)24-14-19-7-4-12-29-19/h1-7,12-13,16H,8-11,14-15,17H2,(H,24,28)/p+1
InChIKeyZFUWXKOSVBZQKO-UHFFFAOYSA-O
XLogP0.83
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
CID 7178576
5-[(1R)-1-phenylethoxy]-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-4-one
CID 7178406
N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7178562
N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7293016
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 7178224
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178461
2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(furan-2-ylmethyl)acetamide
CID 2152016
N-(furan-2-ylmethylcarbamoyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2698399
3-[2-(furan-2-ylmethylamino)-2-oxoethoxy]-2-methylbenzoic acid
CID 82810339
N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 16802988
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 9223461
N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
CID 7292914

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide (CID 7178353) is N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide is O=C(COc1coc(C[NH+]2CCN(c3ccccc3)CC2)cc1=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide?
The InChIKey is ZFUWXKOSVBZQKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O5/c27-21-13-20(15-25-8-10-26(11-9-25)18-5-2-1-3-6-18)30-16-22(21)31-17-23(28)24-14-19-7-4-12-29-19/h1-7,12-13,16H,8-11,14-15,17H2,(H,24,28)/p+1.
What are the key properties of N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide?
N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide has a molecular weight of 424.48 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyran-3-yl]oxyacetamide is sourced from PubChem (CID 7178353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).