N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide

C26H31N3O2S — CID 78861956

IUPACN-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3occc3CSc3ccccc3)CC2)c1
InChIInChI=1S/C26H31N3O2S/c1-21-7-5-8-23(19-21)29-16-14-28(15-17-29)13-6-12-27-26(30)25-22(11-18-31-25)20-32-24-9-3-2-4-10-24/h2-5,7-11,18-19H,6,12-17,20H2,1H3,(H,27,30)
InChIKeyZIHAHGXVAYAFHV-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.82
Rot. Bonds9

About N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide

N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide (PubChem CID 78861956) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
PubChem CID78861956
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3occc3CSc3ccccc3)CC2)c1
InChIInChI=1S/C26H31N3O2S/c1-21-7-5-8-23(19-21)29-16-14-28(15-17-29)13-6-12-27-26(30)25-22(11-18-31-25)20-32-24-9-3-2-4-10-24/h2-5,7-11,18-19H,6,12-17,20H2,1H3,(H,27,30)
InChIKeyZIHAHGXVAYAFHV-UHFFFAOYSA-N
XLogP4.82
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide
CID 46431818
N-(3-hydroxybutyl)-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 111433757
2-(4-chlorophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 38440949
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1,2,5-thiadiazole-3-carboxamide
CID 87010293
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-4-pyrrol-1-ylbenzamide
CID 46447895
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 34250678
3-[(3-methylphenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63581820

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide (CID 78861956) is N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)c3occc3CSc3ccccc3)CC2)c1.
What is the InChIKey of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is ZIHAHGXVAYAFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-21-7-5-8-23(19-21)29-16-14-28(15-17-29)13-6-12-27-26(30)25-22(11-18-31-25)20-32-24-9-3-2-4-10-24/h2-5,7-11,18-19H,6,12-17,20H2,1H3,(H,27,30).
What are the key properties of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 78861956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).