N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide

C16H21FN2O2S2 — CID 55546012

IUPACN-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide
SMILESCC(=O)Nc1cc(NC(=O)CCCCC2CCSS2)ccc1F
InChIInChI=1S/C16H21FN2O2S2/c1-11(20)18-15-10-12(6-7-14(15)17)19-16(21)5-3-2-4-13-8-9-22-23-13/h6-7,10,13H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)
InChIKeyVDNGZBBIIPMTCW-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.44
Rot. Bonds7

About N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide

N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide (PubChem CID 55546012) has the molecular formula C16H21FN2O2S2 and a molecular weight of 356.49 g/mol. Its IUPAC name is N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide
PubChem CID55546012
Molecular FormulaC16H21FN2O2S2
Molecular Weight356.49 g/mol
Exact Mass356.10
IUPAC NameN-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide
SMILESCC(=O)Nc1cc(NC(=O)CCCCC2CCSS2)ccc1F
InChIInChI=1S/C16H21FN2O2S2/c1-11(20)18-15-10-12(6-7-14(15)17)19-16(21)5-3-2-4-13-8-9-22-23-13/h6-7,10,13H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)
InChIKeyVDNGZBBIIPMTCW-UHFFFAOYSA-N
XLogP4.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
CID 55847390
N-(3-acetamido-4-fluorophenyl)-4-chlorobutanamide
CID 63309475
N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
CID 60517095
5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 97045630
N-(5-acetamido-2-fluorophenyl)-3-cyclopentylpropanamide
CID 46555414
N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 92826449
5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide
CID 9150694
5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide
CID 135639539
7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid
CID 56667673
N-(3-acetamido-4-fluorophenyl)-2-(methylamino)acetamide
CID 54862243
5-(dithiolan-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pentanamide
CID 24648854
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963134

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide (CID 55546012) is N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide is CC(=O)Nc1cc(NC(=O)CCCCC2CCSS2)ccc1F.
What is the InChIKey of N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide?
The InChIKey is VDNGZBBIIPMTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2S2/c1-11(20)18-15-10-12(6-7-14(15)17)19-16(21)5-3-2-4-13-8-9-22-23-13/h6-7,10,13H,2-5,8-9H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide?
N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide has a molecular weight of 356.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 55546012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).