3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide

C20H20F2N4O2S — CID 34380316

IUPAC3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CSc2nc3cc(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C20H20F2N4O2S/c1-3-26(4-2)19(28)12-6-5-7-13(8-12)23-18(27)11-29-20-24-16-9-14(21)15(22)10-17(16)25-20/h5-10H,3-4,11H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyXSTGNUUFHWELRK-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.05
Rot. Bonds7

About 3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide

3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide (PubChem CID 34380316) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
PubChem CID34380316
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC Name3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CSc2nc3cc(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C20H20F2N4O2S/c1-3-26(4-2)19(28)12-6-5-7-13(8-12)23-18(27)11-29-20-24-16-9-14(21)15(22)10-17(16)25-20/h5-10H,3-4,11H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyXSTGNUUFHWELRK-UHFFFAOYSA-N
XLogP4.05
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_D(1)', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2618184
N-(3-acetylphenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1205153
methyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246556
3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride
CID 135393737
3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
CID 9076180
ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246559
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 25406762
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 55532408
N,N-diethyl-3-[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]benzamide
CID 35065040
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[7-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325035
3-[3-(1H-benzimidazol-2-yl)propanoylamino]-N,N-diethylbenzamide
CID 35955630

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide (CID 34380316) is 3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=O)CSc2nc3cc(F)c(F)cc3[nH]2)c1.
What is the InChIKey of 3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is XSTGNUUFHWELRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-3-26(4-2)19(28)12-6-5-7-13(8-12)23-18(27)11-29-20-24-16-9-14(21)15(22)10-17(16)25-20/h5-10H,3-4,11H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of 3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 418.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 34380316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).