2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide

C15H19FN4O3S — CID 170906465

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESO=C(CSC1NC2CCCCC2N1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19FN4O3S/c16-10-6-5-9(7-13(10)20(22)23)17-14(21)8-24-15-18-11-3-1-2-4-12(11)19-15/h5-7,11-12,15,18-19H,1-4,8H2,(H,17,21)
InChIKeyYAGNUQGEBYBKIY-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.19
Rot. Bonds5

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 170906465) has the molecular formula C15H19FN4O3S and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide
PubChem CID170906465
Molecular FormulaC15H19FN4O3S
Molecular Weight354.41 g/mol
Exact Mass354.12
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESO=C(CSC1NC2CCCCC2N1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19FN4O3S/c16-10-6-5-9(7-13(10)20(22)23)17-14(21)8-24-15-18-11-3-1-2-4-12(11)19-15/h5-7,11-12,15,18-19H,1-4,8H2,(H,17,21)
InChIKeyYAGNUQGEBYBKIY-UHFFFAOYSA-N
XLogP2.19
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 4784963
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 9212200
3-cyclopentyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 874154
4-cyclohexyl-N-(4-fluoro-3-nitrophenyl)butanamide
CID 2687981
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40715000
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
1-cyclopentyl-3-(4-fluoro-3-nitrophenyl)urea
CID 107812710
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948
N-(4-fluoro-3-nitrophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 9212079
2-(4-acetamidophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2080436
2-(2-bicyclo[2.2.1]heptanyl)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 51163873
(2R)-2-cyclopentylsulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 8763649

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide (CID 170906465) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide is O=C(CSC1NC2CCCCC2N1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide?
The InChIKey is YAGNUQGEBYBKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O3S/c16-10-6-5-9(7-13(10)20(22)23)17-14(21)8-24-15-18-11-3-1-2-4-12(11)19-15/h5-7,11-12,15,18-19H,1-4,8H2,(H,17,21).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 354.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 170906465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).