5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide

C19H26N2O3S2 — CID 119102266

IUPAC5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCN1Cc2ccccc2OCC1=O
InChIInChI=1S/C19H26N2O3S2/c22-18(8-4-2-6-16-9-12-25-26-16)20-10-11-21-13-15-5-1-3-7-17(15)24-14-19(21)23/h1,3,5,7,16H,2,4,6,8-14H2,(H,20,22)
InChIKeyADLFLHACLMGUBS-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.24
Rot. Bonds8

About 5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide

5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide (PubChem CID 119102266) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide
PubChem CID119102266
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCN1Cc2ccccc2OCC1=O
InChIInChI=1S/C19H26N2O3S2/c22-18(8-4-2-6-16-9-12-25-26-16)20-10-11-21-13-15-5-1-3-7-17(15)24-14-19(21)23/h1,3,5,7,16H,2,4,6,8-14H2,(H,20,22)
InChIKeyADLFLHACLMGUBS-UHFFFAOYSA-N
XLogP3.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.24
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

N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide
CID 87273186
2-(2-fluorophenyl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]acetamide
CID 91632314
N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 96558071
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
5-[(3S)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990302
5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990301
N-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]ethyl]-2-hydroxybenzamide
CID 51348159
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-(dithiolan-3-yl)pentanamide
CID 55527747
5-[(3R)-dithiolan-3-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 97045630
N-(1,3-benzodioxol-5-ylmethyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 34673752
N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide
CID 87273201

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide (CID 119102266) is 5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide is O=C(CCCCC1CCSS1)NCCN1Cc2ccccc2OCC1=O.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide?
The InChIKey is ADLFLHACLMGUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c22-18(8-4-2-6-16-9-12-25-26-16)20-10-11-21-13-15-5-1-3-7-17(15)24-14-19(21)23/h1,3,5,7,16H,2,4,6,8-14H2,(H,20,22).
What are the key properties of 5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide?
5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide has a molecular weight of 394.56 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pentanamide is sourced from PubChem (CID 119102266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).