N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide

C18H16Cl2FN3OS — CID 9377300

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
SMILESC[C@@H](NCC(=O)Nc1ccccc1SCC#N)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2FN3OS/c1-11(12-8-15(21)14(20)9-13(12)19)23-10-18(25)24-16-4-2-3-5-17(16)26-7-6-22/h2-5,8-9,11,23H,7,10H2,1H3,(H,24,25)/t11-/m1/s1
InChIKeyHBYCIKUJNCZTMX-LLVKDONJSA-N
MW412.32 g/mol
LogP5.04
Rot. Bonds7

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide (PubChem CID 9377300) has the molecular formula C18H16Cl2FN3OS and a molecular weight of 412.32 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
PubChem CID9377300
Molecular FormulaC18H16Cl2FN3OS
Molecular Weight412.32 g/mol
Exact Mass411.04
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
SMILESC[C@@H](NCC(=O)Nc1ccccc1SCC#N)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2FN3OS/c1-11(12-8-15(21)14(20)9-13(12)19)23-10-18(25)24-16-4-2-3-5-17(16)26-7-6-22/h2-5,8-9,11,23H,7,10H2,1H3,(H,24,25)/t11-/m1/s1
InChIKeyHBYCIKUJNCZTMX-LLVKDONJSA-N
XLogP5.04
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253770
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9306403
N-(2-cyanophenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377512
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9307543
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methoxyphenyl)acetamide
CID 9377633
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9377837
N-(4-cyanophenyl)-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377756
N-(3-cyanophenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377550
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253769
N-(4-acetamidophenyl)-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377778
2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(phenylcarbamoyl)acetamide
CID 8639730
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide (CID 9377300) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide is C[C@@H](NCC(=O)Nc1ccccc1SCC#N)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide?
The InChIKey is HBYCIKUJNCZTMX-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16Cl2FN3OS/c1-11(12-8-15(21)14(20)9-13(12)19)23-10-18(25)24-16-4-2-3-5-17(16)26-7-6-22/h2-5,8-9,11,23H,7,10H2,1H3,(H,24,25)/t11-/m1/s1.
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide has a molecular weight of 412.32 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide is sourced from PubChem (CID 9377300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).