2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide

C20H21FN4O3S — CID 4879092

IUPAC2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
SMILESCCOc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C20H21FN4O3S/c1-3-28-15-8-9-16-17(10-15)24-20(23-16)29-12-19(27)25(2)11-18(26)22-14-6-4-13(21)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyXOTYJWLGWOPILU-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.29
Rot. Bonds8

About 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide

2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide (PubChem CID 4879092) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
PubChem CID4879092
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
SMILESCCOc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C20H21FN4O3S/c1-3-28-15-8-9-16-17(10-15)24-20(23-16)29-12-19(27)25(2)11-18(26)22-14-6-4-13(21)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyXOTYJWLGWOPILU-UHFFFAOYSA-N
XLogP3.29
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 7225853
2-[methyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 2522726
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324816
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1044749
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 4816437
N-(3-acetylphenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1205153
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
N-(4-fluorophenyl)-2-[methyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetamide
CID 7785109
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40555975
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2120359
2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 4880785

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide (CID 4879092) is 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide is CCOc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)[nH]c2c1.
What is the InChIKey of 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide?
The InChIKey is XOTYJWLGWOPILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-3-28-15-8-9-16-17(10-15)24-20(23-16)29-12-19(27)25(2)11-18(26)22-14-6-4-13(21)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide?
2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide has a molecular weight of 416.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4879092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).