4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide

C21H19F2N3O3S — CID 46816704

IUPAC4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C21H19F2N3O3S/c1-13-9-14(2)11-16(10-13)26-8-7-24-21(26)30-12-18(27)25-19(28)15-3-5-17(6-4-15)29-20(22)23/h3-11,20H,12H2,1-2H3,(H,25,27,28)
InChIKeyOQXFTENVIDRUJQ-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.14
Rot. Bonds7

About 4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide

4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide (PubChem CID 46816704) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide
PubChem CID46816704
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC Name4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C21H19F2N3O3S/c1-13-9-14(2)11-16(10-13)26-8-7-24-21(26)30-12-18(27)25-19(28)15-3-5-17(6-4-15)29-20(22)23/h3-11,20H,12H2,1-2H3,(H,25,27,28)
InChIKeyOQXFTENVIDRUJQ-UHFFFAOYSA-N
XLogP4.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(difluoromethoxy)-N-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide
CID 46816872
N-[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide
CID 30366047
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-ethylacetamide
CID 30803081
4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 46638484
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46806678
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-phenylethanone
CID 33298165
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 4055089
N-(3,5-dimethylphenyl)-2-[1-(4-ethoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 4184858
N-(3,4-dichlorophenyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 4119321
3-[[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-N-propan-2-ylpropanamide
CID 55599705
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4166755
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 51488308

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide (CID 46816704) is 4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide is Cc1cc(C)cc(-n2ccnc2SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide?
The InChIKey is OQXFTENVIDRUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c1-13-9-14(2)11-16(10-13)26-8-7-24-21(26)30-12-18(27)25-19(28)15-3-5-17(6-4-15)29-20(22)23/h3-11,20H,12H2,1-2H3,(H,25,27,28).
What are the key properties of 4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide?
4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide has a molecular weight of 431.46 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide is sourced from PubChem (CID 46816704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).