1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea

C20H24N4O3S — CID 96522754

IUPAC1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
SMILESC[S@](=O)c1ccccc1NC(=O)NCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24N4O3S/c1-28(27)18-10-6-5-9-17(18)22-20(26)21-15-19(25)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H2,21,22,26)/t28-/m0/s1
InChIKeyALLRFHKNVAPPSJ-NDEPHWFRSA-N
MW400.50 g/mol
LogP1.89
Rot. Bonds5

About 1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea

1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea (PubChem CID 96522754) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
PubChem CID96522754
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
SMILESC[S@](=O)c1ccccc1NC(=O)NCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24N4O3S/c1-28(27)18-10-6-5-9-17(18)22-20(26)21-15-19(25)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H2,21,22,26)/t28-/m0/s1
InChIKeyALLRFHKNVAPPSJ-NDEPHWFRSA-N
XLogP1.89
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pentanamide
CID 51097137
1,1-dimethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 110371190
2-(2,6-diethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002140
1-(dimethylsulfamoyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]formamide
CID 113097467
1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 155952532
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenylpropanamide
CID 110371175
1-butylsulfonyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]formamide
CID 113097466
1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 154834109
2-(1-phenylethylamino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 108997260
2-(2,6-dimethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002134
2-(3-chloro-2-methylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17395805
1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-propan-2-ylurea
CID 112994427

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea (CID 96522754) is 1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea is C[S@](=O)c1ccccc1NC(=O)NCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea?
The InChIKey is ALLRFHKNVAPPSJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-28(27)18-10-6-5-9-17(18)22-20(26)21-15-19(25)24-13-11-23(12-14-24)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H2,21,22,26)/t28-/m0/s1.
What are the key properties of 1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea?
1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea has a molecular weight of 400.50 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 96522754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).