2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid

C27H27Cl2N3O3S — CID 90706019

IUPAC2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid
SMILESCN1CCN(C(C(=O)NCc2cc(Cl)cc(Cl)c2)c2cccc3c2sc2ccccc23)CC1.O=CO
InChIInChI=1S/C26H25Cl2N3OS.CH2O2/c1-30-9-11-31(12-10-30)24(26(32)29-16-17-13-18(27)15-19(28)14-17)22-7-4-6-21-20-5-2-3-8-23(20)33-25(21)22;2-1-3/h2-8,13-15,24H,9-12,16H2,1H3,(H,29,32);1H,(H,2,3)
InChIKeyAUPAZJARNMXGEY-UHFFFAOYSA-N
MW544.50 g/mol
LogP5.67
Rot. Bonds5

About 2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid

2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid (PubChem CID 90706019) has the molecular formula C27H27Cl2N3O3S and a molecular weight of 544.50 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid
PubChem CID90706019
Molecular FormulaC27H27Cl2N3O3S
Molecular Weight544.50 g/mol
Exact Mass543.12
IUPAC Name2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid
SMILESCN1CCN(C(C(=O)NCc2cc(Cl)cc(Cl)c2)c2cccc3c2sc2ccccc23)CC1.O=CO
InChIInChI=1S/C26H25Cl2N3OS.CH2O2/c1-30-9-11-31(12-10-30)24(26(32)29-16-17-13-18(27)15-19(28)14-17)22-7-4-6-21-20-5-2-3-8-23(20)33-25(21)22;2-1-3/h2-8,13-15,24H,9-12,16H2,1H3,(H,29,32);1H,(H,2,3)
InChIKeyAUPAZJARNMXGEY-UHFFFAOYSA-N
XLogP5.67
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzothiophen-2-yl-N'-(3,5-dichlorophenyl)-2-(4-methylpiperazin-1-yl)acetohydrazide;formic acid
CID 25123246
N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-[4-(phenylcarbamoylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 44528653
N'-(3,5-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-2-naphthalen-1-ylacetohydrazide
CID 25125233
N-benzyl-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylacetamide
CID 164930531
2-[[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]amino]acetic acid
CID 119350173
(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-N-propylacetamide
CID 94820416
N-[(3,5-dichlorophenyl)methyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]propanamide
CID 91011117
2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55728053
(2S)-N-(benzylcarbamoyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 9250096
1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
CID 110615230
N-[(3,5-dichlorophenyl)methyl]-2-isoquinolin-5-ylpropanamide
CID 22032667
1-[(3,5-dichlorophenyl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 11645361

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid?
The IUPAC name of 2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid (CID 90706019) is 2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid.
What is the SMILES notation for 2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid?
The canonical SMILES for 2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid is CN1CCN(C(C(=O)NCc2cc(Cl)cc(Cl)c2)c2cccc3c2sc2ccccc23)CC1.O=CO.
What is the InChIKey of 2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid?
The InChIKey is AUPAZJARNMXGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3OS.CH2O2/c1-30-9-11-31(12-10-30)24(26(32)29-16-17-13-18(27)15-19(28)14-17)22-7-4-6-21-20-5-2-3-8-23(20)33-25(21)22;2-1-3/h2-8,13-15,24H,9-12,16H2,1H3,(H,29,32);1H,(H,2,3).
What are the key properties of 2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid?
2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid has a molecular weight of 544.50 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide;formic acid is sourced from PubChem (CID 90706019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).