5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

C16H19NO3S2 — CID 97045630

IUPAC5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESO=C(CCCC[C@@H]1CCSS1)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C16H19NO3S2/c18-15(4-2-1-3-13-7-8-21-22-13)17-12-5-6-14-11(9-12)10-20-16(14)19/h5-6,9,13H,1-4,7-8,10H2,(H,17,18)/t13-/m1/s1
InChIKeyGAECVSHNSBGPMV-CYBMUJFWSA-N
MW337.47 g/mol
LogP4.01
Rot. Bonds6

About 5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (PubChem CID 97045630) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
PubChem CID97045630
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Name5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESO=C(CCCC[C@@H]1CCSS1)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C16H19NO3S2/c18-15(4-2-1-3-13-7-8-21-22-13)17-12-5-6-14-11(9-12)10-20-16(14)19/h5-6,9,13H,1-4,7-8,10H2,(H,17,18)/t13-/m1/s1
InChIKeyGAECVSHNSBGPMV-CYBMUJFWSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

7-[5-(dithiolan-3-yl)pentanoylamino]-3,4-dihydro-1H-isochromene-3-carboxylic acid
CID 56667673
5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
CID 55847390
N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
CID 60517095
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
3-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)butanamide
CID 860482
N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide
CID 55959922
5-[(3R)-dithiolan-3-yl]-N-[3-(2H-tetrazol-5-yl)phenyl]pentanamide
CID 95908828
N-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 99871028
5-(dithiolan-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pentanamide
CID 24648854
5-(dithiolan-3-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
CID 24646698
5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide
CID 96544781

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (CID 97045630) is 5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is O=C(CCCC[C@@H]1CCSS1)Nc1ccc2c(c1)COC2=O.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The InChIKey is GAECVSHNSBGPMV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19NO3S2/c18-15(4-2-1-3-13-7-8-21-22-13)17-12-5-6-14-11(9-12)10-20-16(14)19/h5-6,9,13H,1-4,7-8,10H2,(H,17,18)/t13-/m1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide has a molecular weight of 337.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is sourced from PubChem (CID 97045630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).