1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea

C22H26FN3O2S — CID 60614368

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
SMILESO=C(NCCCSc1ccc(F)cc1)Nc1cccc(CN2CCCCC2=O)c1
InChIInChI=1S/C22H26FN3O2S/c23-18-8-10-20(11-9-18)29-14-4-12-24-22(28)25-19-6-3-5-17(15-19)16-26-13-2-1-7-21(26)27/h3,5-6,8-11,15H,1-2,4,7,12-14,16H2,(H2,24,25,28)
InChIKeyIUHLCQLQLVTDAZ-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.64
Rot. Bonds8

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea

1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea (PubChem CID 60614368) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
PubChem CID60614368
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
SMILESO=C(NCCCSc1ccc(F)cc1)Nc1cccc(CN2CCCCC2=O)c1
InChIInChI=1S/C22H26FN3O2S/c23-18-8-10-20(11-9-18)29-14-4-12-24-22(28)25-19-6-3-5-17(15-19)16-26-13-2-1-7-21(26)27/h3,5-6,8-11,15H,1-2,4,7,12-14,16H2,(H2,24,25,28)
InChIKeyIUHLCQLQLVTDAZ-UHFFFAOYSA-N
XLogP4.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea 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

1-[(4-fluorophenyl)methyl]-1-methyl-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
CID 60614515
1-(4-methylphenyl)-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
CID 49470702
1-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
CID 56566514
N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111311135
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825436
1-(1-acetylpiperidin-4-yl)-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
CID 128960283
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
CID 60614426
2-amino-2-methyl-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]propanamide;hydrochloride
CID 119309661
3-[(2-oxopyrrolidin-1-yl)methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 9483183
1-(3-fluorophenyl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclobutane-1-carboxamide
CID 30875236
1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 71685799
1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 95767364

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea (CID 60614368) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea is O=C(NCCCSc1ccc(F)cc1)Nc1cccc(CN2CCCCC2=O)c1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea?
The InChIKey is IUHLCQLQLVTDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c23-18-8-10-20(11-9-18)29-14-4-12-24-22(28)25-19-6-3-5-17(15-19)16-26-13-2-1-7-21(26)27/h3,5-6,8-11,15H,1-2,4,7,12-14,16H2,(H2,24,25,28).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea?
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea has a molecular weight of 415.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 60614368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).