2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide

C13H15F2N3O2S — CID 34375248

IUPAC2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C13H15F2N3O2S/c1-20-4-2-3-16-12(19)7-21-13-17-10-5-8(14)9(15)6-11(10)18-13/h5-6H,2-4,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyCUUSZHTZFBLMBA-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.09
Rot. Bonds7

About 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide

2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 34375248) has the molecular formula C13H15F2N3O2S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
PubChem CID34375248
Molecular FormulaC13H15F2N3O2S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C13H15F2N3O2S/c1-20-4-2-3-16-12(19)7-21-13-17-10-5-8(14)9(15)6-11(10)18-13/h5-6H,2-4,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyCUUSZHTZFBLMBA-UHFFFAOYSA-N
XLogP2.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 24681455
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 55532408
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-(thiophen-2-ylmethyl)acetamide
CID 34375365
4-chloro-N'-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 34375476
methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
CID 40682067
N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135891904
ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
CID 18078306
3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
CID 34380316
2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 20852085
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 84616870
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 2273690

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide (CID 34375248) is 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide?
The InChIKey is CUUSZHTZFBLMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2S/c1-20-4-2-3-16-12(19)7-21-13-17-10-5-8(14)9(15)6-11(10)18-13/h5-6H,2-4,7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide?
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 315.35 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 34375248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).