2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide

C23H25Cl2N3OS — CID 102461842

IUPAC2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1cccc(N=C=S)c1)CN1CCCC1
InChIInChI=1S/C23H25Cl2N3OS/c1-27(23(29)14-18-7-8-21(24)22(25)13-18)20(15-28-9-2-3-10-28)12-17-5-4-6-19(11-17)26-16-30/h4-8,11,13,20H,2-3,9-10,12,14-15H2,1H3/t20-/m0/s1
InChIKeyCJIYKMFJLWUKOZ-FQEVSTJZSA-N
MW462.45 g/mol
LogP5.44
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide

2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide (PubChem CID 102461842) has the molecular formula C23H25Cl2N3OS and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide
PubChem CID102461842
Molecular FormulaC23H25Cl2N3OS
Molecular Weight462.45 g/mol
Exact Mass461.11
IUPAC Name2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1cccc(N=C=S)c1)CN1CCCC1
InChIInChI=1S/C23H25Cl2N3OS/c1-27(23(29)14-18-7-8-21(24)22(25)13-18)20(15-28-9-2-3-10-28)12-17-5-4-6-19(11-17)26-16-30/h4-8,11,13,20H,2-3,9-10,12,14-15H2,1H3/t20-/m0/s1
InChIKeyCJIYKMFJLWUKOZ-FQEVSTJZSA-N
XLogP5.44
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide
CID 67865429
2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane
CID 142136685
N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 10393104
2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
CID 123295734
2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane
CID 160603620
2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 121348084
2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid
CID 10232392
2-(3,4-dichlorophenyl)-N-hydroxy-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide
CID 18938999
N-[1-(azepan-1-yl)-3-(3,4-dichlorophenyl)propan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 10277951
2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 146176724
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
N-methyl-2-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 118927562

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide (CID 102461842) is 2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1cccc(N=C=S)c1)CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide?
The InChIKey is CJIYKMFJLWUKOZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25Cl2N3OS/c1-27(23(29)14-18-7-8-21(24)22(25)13-18)20(15-28-9-2-3-10-28)12-17-5-4-6-19(11-17)26-16-30/h4-8,11,13,20H,2-3,9-10,12,14-15H2,1H3/t20-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide?
2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide has a molecular weight of 462.45 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide is sourced from PubChem (CID 102461842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).