5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide

C17H24N2O2S2 — CID 55847390

IUPAC5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CCCCC2CCSS2)cc1
InChIInChI=1S/C17H24N2O2S2/c1-2-16(20)18-13-7-9-14(10-8-13)19-17(21)6-4-3-5-15-11-12-22-23-15/h7-10,15H,2-6,11-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyHFSFKIGVDMNXPY-UHFFFAOYSA-N
MW352.53 g/mol
LogP4.69
Rot. Bonds8

About 5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide

5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide (PubChem CID 55847390) has the molecular formula C17H24N2O2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
PubChem CID55847390
Molecular FormulaC17H24N2O2S2
Molecular Weight352.53 g/mol
Exact Mass352.13
IUPAC Name5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CCCCC2CCSS2)cc1
InChIInChI=1S/C17H24N2O2S2/c1-2-16(20)18-13-7-9-14(10-8-13)19-17(21)6-4-3-5-15-11-12-22-23-15/h7-10,15H,2-6,11-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyHFSFKIGVDMNXPY-UHFFFAOYSA-N
XLogP4.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 54.69
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

N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide
CID 55959922
N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide
CID 55546012
5-(dithiolan-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pentanamide
CID 24648854
5-(dithiolan-3-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
CID 102564787
5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
CID 95044689
5-(dithiolan-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 24645329
N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
CID 60517095
5-(dithiolan-3-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
CID 24646698
N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 92826449
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
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide (CID 55847390) is 5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide is CCC(=O)Nc1ccc(NC(=O)CCCCC2CCSS2)cc1.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide?
The InChIKey is HFSFKIGVDMNXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S2/c1-2-16(20)18-13-7-9-14(10-8-13)19-17(21)6-4-3-5-15-11-12-22-23-15/h7-10,15H,2-6,11-12H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide?
5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide has a molecular weight of 352.53 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide is sourced from PubChem (CID 55847390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).