N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide

C24H25N5O4 — CID 38314914

IUPACN-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)NCc3cccc(NC(=O)c4ccco4)c3)cc2)CCN1
InChIInChI=1S/C24H25N5O4/c30-22-16-29(11-10-25-22)20-8-6-17(7-9-20)14-26-24(32)27-15-18-3-1-4-19(13-18)28-23(31)21-5-2-12-33-21/h1-9,12-13H,10-11,14-16H2,(H,25,30)(H,28,31)(H2,26,27,32)
InChIKeyWTXMVWVTSQPZKW-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.47
Rot. Bonds7

About N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide

N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide (PubChem CID 38314914) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
PubChem CID38314914
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC NameN-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)NCc3cccc(NC(=O)c4ccco4)c3)cc2)CCN1
InChIInChI=1S/C24H25N5O4/c30-22-16-29(11-10-25-22)20-8-6-17(7-9-20)14-26-24(32)27-15-18-3-1-4-19(13-18)28-23(31)21-5-2-12-33-21/h1-9,12-13H,10-11,14-16H2,(H,25,30)(H,28,31)(H2,26,27,32)
InChIKeyWTXMVWVTSQPZKW-UHFFFAOYSA-N
XLogP2.47
TPSA115.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248
1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 56554656
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167040
N-[[3-(furan-2-carbonylamino)phenyl]methyl]-4-phenylpiperazine-1-carboxamide
CID 35668689
N-[3-[(3-methylbut-2-enylcarbamoylamino)methyl]phenyl]furan-2-carboxamide
CID 100700674
2-(furan-2-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]quinoline-4-carboxamide
CID 46443064
N-[3-[[[2-(2-oxopiperidin-1-yl)acetyl]amino]methyl]phenyl]furan-2-carboxamide
CID 78865625
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 53498310
2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
CID 55664223
5-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]furan-2-carboxamide
CID 46473375
N-[3-[(naphthalen-2-ylcarbamoylamino)methyl]phenyl]furan-2-carboxamide
CID 78871658

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide (CID 38314914) is N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide is O=C1CN(c2ccc(CNC(=O)NCc3cccc(NC(=O)c4ccco4)c3)cc2)CCN1.
What is the InChIKey of N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is WTXMVWVTSQPZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c30-22-16-29(11-10-25-22)20-8-6-17(7-9-20)14-26-24(32)27-15-18-3-1-4-19(13-18)28-23(31)21-5-2-12-33-21/h1-9,12-13H,10-11,14-16H2,(H,25,30)(H,28,31)(H2,26,27,32).
What are the key properties of N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[4-(3-oxopiperazin-1-yl)phenyl]methylcarbamoylamino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 38314914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).