5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile

C23H28N4O2 — CID 158007561

IUPAC5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile
SMILES[11CH3]N1CCN(c2ccc(CC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1
InChIInChI=1S/C23H28N4O2/c1-25-11-13-26(14-12-25)19-6-5-18(21(16-19)27-9-3-2-4-10-27)15-22(28)23-8-7-20(17-24)29-23/h5-8,16H,2-4,9-15H2,1H3/i1-1
InChIKeyFEMCCHJPTALTMR-BJUDXGSMSA-N
MW391.50 g/mol
LogP3.32
Rot. Bonds5

About 5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile

5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile (PubChem CID 158007561) has the molecular formula C23H28N4O2 and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile
PubChem CID158007561
Molecular FormulaC23H28N4O2
Molecular Weight391.50 g/mol
Exact Mass391.23
IUPAC Name5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile
SMILES[11CH3]N1CCN(c2ccc(CC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1
InChIInChI=1S/C23H28N4O2/c1-25-11-13-26(14-12-25)19-6-5-18(21(16-19)27-9-3-2-4-10-27)15-22(28)23-8-7-20(17-24)29-23/h5-8,16H,2-4,9-15H2,1H3/i1-1
InChIKeyFEMCCHJPTALTMR-BJUDXGSMSA-N
XLogP3.32
TPSA63.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile
CID 158007562
1-(5-methylfuran-2-yl)-2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]ethanone
CID 158028049
N-[5-chloro-4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]-5-cyano-N-methylfuran-2-carboxamide
CID 70990938
5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 11540968
N-[4-[(5-cyanofuran-2-carbonyl)amino]-3-piperidin-1-ylphenyl]-N,4-dimethylpiperazine-1-carboxamide
CID 11698112
5-cyano-N-[2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 11545796
5-cyano-N-(2-methyl-6-piperidin-1-ylphenyl)furan-2-carbohydrazide
CID 71159941
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409810
N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
CID 137371002
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
5-cyano-N-(2-piperidin-1-ylphenyl)furan-2-carboxamide
CID 11231718
4-(azepan-1-yl)-2-ethylbenzonitrile
CID 84692086

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile?
The IUPAC name of 5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile (CID 158007561) is 5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile?
The canonical SMILES for 5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile is [11CH3]N1CCN(c2ccc(CC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1.
What is the InChIKey of 5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile?
The InChIKey is FEMCCHJPTALTMR-BJUDXGSMSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-25-11-13-26(14-12-25)19-6-5-18(21(16-19)27-9-3-2-4-10-27)15-22(28)23-8-7-20(17-24)29-23/h5-8,16H,2-4,9-15H2,1H3/i1-1.
What are the key properties of 5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile?
5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile has a molecular weight of 391.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]acetyl]furan-2-carbonitrile is sourced from PubChem (CID 158007561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).