N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide

C21H24N2O2S2 — CID 60517095

IUPACN-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
SMILESO=C(CCCCC1CCSS1)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H24N2O2S2/c24-20(12-5-4-11-19-13-14-26-27-19)22-17-9-6-10-18(15-17)23-21(25)16-7-2-1-3-8-16/h1-3,6-10,15,19H,4-5,11-14H2,(H,22,24)(H,23,25)
InChIKeyNKMGBBOKNCDDPN-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.59
Rot. Bonds8

About N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide

N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide (PubChem CID 60517095) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
PubChem CID60517095
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC NameN-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
SMILESO=C(CCCCC1CCSS1)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H24N2O2S2/c24-20(12-5-4-11-19-13-14-26-27-19)22-17-9-6-10-18(15-17)23-21(25)16-7-2-1-3-8-16/h1-3,6-10,15,19H,4-5,11-14H2,(H,22,24)(H,23,25)
InChIKeyNKMGBBOKNCDDPN-UHFFFAOYSA-N
XLogP5.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.59
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-[(3R)-dithiolan-3-yl]-N-[3-(2H-tetrazol-5-yl)phenyl]pentanamide
CID 95908828
5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 97045630
N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide
CID 55546012
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,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963060
N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide
CID 24644798
5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide
CID 96544781
N-[3-[(2-cyclopentylacetyl)amino]phenyl]benzamide
CID 54786112
5-[(3S)-dithiolan-3-yl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pentanamide
CID 35875492
N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 97489011

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide?
The IUPAC name of N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide (CID 60517095) is N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide.
What is the SMILES notation for N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide?
The canonical SMILES for N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide is O=C(CCCCC1CCSS1)Nc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide?
The InChIKey is NKMGBBOKNCDDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c24-20(12-5-4-11-19-13-14-26-27-19)22-17-9-6-10-18(15-17)23-21(25)16-7-2-1-3-8-16/h1-3,6-10,15,19H,4-5,11-14H2,(H,22,24)(H,23,25).
What are the key properties of N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide?
N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide has a molecular weight of 400.57 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide is sourced from PubChem (CID 60517095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).