N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide

C20H20FN3O3S — CID 27736284

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2ncc(-c3ccc(F)cc3)[nH]2)cc1OC
InChIInChI=1S/C20H20FN3O3S/c1-26-17-8-3-13(9-18(17)27-2)10-22-19(25)12-28-20-23-11-16(24-20)14-4-6-15(21)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyJHXCBZGRLAWCNT-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.64
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide (PubChem CID 27736284) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
PubChem CID27736284
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2ncc(-c3ccc(F)cc3)[nH]2)cc1OC
InChIInChI=1S/C20H20FN3O3S/c1-26-17-8-3-13(9-18(17)27-2)10-22-19(25)12-28-20-23-11-16(24-20)14-4-6-15(21)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyJHXCBZGRLAWCNT-UHFFFAOYSA-N
XLogP3.64
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28921955
N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide
CID 39974995
N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 7995467
(2R)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 25339836
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
2-(3,4-dimethoxyphenyl)-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42448358
N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 50799281
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 41030207
N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8916508
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9454278
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 40942854

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide (CID 27736284) is N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide is COc1ccc(CNC(=O)CSc2ncc(-c3ccc(F)cc3)[nH]2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
The InChIKey is JHXCBZGRLAWCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-26-17-8-3-13(9-18(17)27-2)10-22-19(25)12-28-20-23-11-16(24-20)14-4-6-15(21)7-5-14/h3-9,11H,10,12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide has a molecular weight of 401.46 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 27736284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).