2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide

C21H18ClFN2O2S — CID 55692937

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C21H18ClFN2O2S/c22-17-8-6-15(7-9-17)13-28-14-20(26)25-12-16-3-2-10-24-21(16)27-19-5-1-4-18(23)11-19/h1-11H,12-14H2,(H,25,26)
InChIKeyQTZBQRWMLCGLRM-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.22
Rot. Bonds8

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide (PubChem CID 55692937) has the molecular formula C21H18ClFN2O2S and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide
PubChem CID55692937
Molecular FormulaC21H18ClFN2O2S
Molecular Weight416.91 g/mol
Exact Mass416.08
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide
SMILESO=C(CSCc1ccc(Cl)cc1)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C21H18ClFN2O2S/c22-17-8-6-15(7-9-17)13-28-14-20(26)25-12-16-3-2-10-24-21(16)27-19-5-1-4-18(23)11-19/h1-11H,12-14H2,(H,25,26)
InChIKeyQTZBQRWMLCGLRM-UHFFFAOYSA-N
XLogP5.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55837977
3,5-dichloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1H-indole-2-carboxamide
CID 55965841
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119847870
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]propanamide
CID 86944304
4-amino-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methoxybutanamide
CID 120595328
2-(2-chloro-4-fluorophenyl)-N-[(2-phenoxy-3-pyridinyl)methyl]acetamide
CID 56755065
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119847855
1-benzyl-5-chloro-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxamide
CID 55692792
2-fluoro-N-[1-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55692739
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide
CID 56739429
(E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide
CID 146100901
N-[(3,4-dichlorophenyl)methyl]-2-[(3-fluorophenyl)methylsulfanyl]acetamide
CID 3379552

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide (CID 55692937) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide is O=C(CSCc1ccc(Cl)cc1)NCc1cccnc1Oc1cccc(F)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide?
The InChIKey is QTZBQRWMLCGLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2S/c22-17-8-6-15(7-9-17)13-28-14-20(26)25-12-16-3-2-10-24-21(16)27-19-5-1-4-18(23)11-19/h1-11H,12-14H2,(H,25,26).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide has a molecular weight of 416.91 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 55692937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).