2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one

C21H25N3O3S — CID 142988955

IUPAC2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCSc1ccc([N+](=O)[O-])cc1CC(C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O3S/c1-16(14-17-15-19(24(26)27)8-9-20(17)28-2)21(25)23-12-10-22(11-13-23)18-6-4-3-5-7-18/h3-9,15-16H,10-14H2,1-2H3
InChIKeyMNLHCCLPMPEUJU-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.84
Rot. Bonds6

About 2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one

2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 142988955) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID142988955
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCSc1ccc([N+](=O)[O-])cc1CC(C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O3S/c1-16(14-17-15-19(24(26)27)8-9-20(17)28-2)21(25)23-12-10-22(11-13-23)18-6-4-3-5-7-18/h3-9,15-16H,10-14H2,1-2H3
InChIKeyMNLHCCLPMPEUJU-UHFFFAOYSA-N
XLogP3.84
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one 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

3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 110301268
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2970972
N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide
CID 132669498
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 55417899
2-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119858335
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 79195732
(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119858407
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119826867
3-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110298802
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 142988955) is 2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one is CSc1ccc([N+](=O)[O-])cc1CC(C)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is MNLHCCLPMPEUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-16(14-17-15-19(24(26)27)8-9-20(17)28-2)21(25)23-12-10-22(11-13-23)18-6-4-3-5-7-18/h3-9,15-16H,10-14H2,1-2H3.
What are the key properties of 2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 399.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 142988955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).