N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

C21H21F2N3O2S — CID 55652675

IUPACN-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2ccnc2SCC(=O)NCC(O)c2ccc(F)cc2F)c1
InChIInChI=1S/C21H21F2N3O2S/c1-13-3-4-14(2)18(9-13)26-8-7-24-21(26)29-12-20(28)25-11-19(27)16-6-5-15(22)10-17(16)23/h3-10,19,27H,11-12H2,1-2H3,(H,25,28)
InChIKeyBITDNGFIPVRFEE-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.71
Rot. Bonds7

About N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 55652675) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID55652675
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC NameN-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2ccnc2SCC(=O)NCC(O)c2ccc(F)cc2F)c1
InChIInChI=1S/C21H21F2N3O2S/c1-13-3-4-14(2)18(9-13)26-8-7-24-21(26)29-12-20(28)25-11-19(27)16-6-5-15(22)10-17(16)23/h3-10,19,27H,11-12H2,1-2H3,(H,25,28)
InChIKeyBITDNGFIPVRFEE-UHFFFAOYSA-N
XLogP3.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate
CID 97259855
3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2,2-dimethylpropanamide
CID 60557721
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 78861846
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519002
N-(3-acetamidophenyl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7150913
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 56576149
N-[4-(dimethylamino)phenyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55368161
(2R)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 40675254
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
CID 55723941
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzamide
CID 78797290
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 24597794
N-[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide
CID 30366047

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (CID 55652675) is N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is Cc1ccc(C)c(-n2ccnc2SCC(=O)NCC(O)c2ccc(F)cc2F)c1.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is BITDNGFIPVRFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-13-3-4-14(2)18(9-13)26-8-7-24-21(26)29-12-20(28)25-11-19(27)16-6-5-15(22)10-17(16)23/h3-10,19,27H,11-12H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 417.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 55652675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).