5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide

C14H25NO2S2 — CID 96544591

IUPAC5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide
SMILESO=C(CCCC[C@H]1CCSS1)NCC1CCOCC1
InChIInChI=1S/C14H25NO2S2/c16-14(15-11-12-5-8-17-9-6-12)4-2-1-3-13-7-10-18-19-13/h12-13H,1-11H2,(H,15,16)/t13-/m0/s1
InChIKeyRBIMQQDIXISQFX-ZDUSSCGKSA-N
MW303.49 g/mol
LogP3.24
Rot. Bonds7

About 5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide

5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide (PubChem CID 96544591) has the molecular formula C14H25NO2S2 and a molecular weight of 303.49 g/mol. Its IUPAC name is 5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide.

Molecular Properties

Compound Name5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide
PubChem CID96544591
Molecular FormulaC14H25NO2S2
Molecular Weight303.49 g/mol
Exact Mass303.13
IUPAC Name5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide
SMILESO=C(CCCC[C@H]1CCSS1)NCC1CCOCC1
InChIInChI=1S/C14H25NO2S2/c16-14(15-11-12-5-8-17-9-6-12)4-2-1-3-13-7-10-18-19-13/h12-13H,1-11H2,(H,15,16)/t13-/m0/s1
InChIKeyRBIMQQDIXISQFX-ZDUSSCGKSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
5-(dithiolan-3-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pentanamide
CID 90622301
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
5-(dithiolan-3-yl)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 91757887
7-amino-N-(oxan-4-ylmethyl)heptanamide;hydrochloride
CID 119724916
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
5-(dithiolan-3-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]pentanamide
CID 71826784

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide?
The IUPAC name of 5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide (CID 96544591) is 5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide.
What is the SMILES notation for 5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide?
The canonical SMILES for 5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide is O=C(CCCC[C@H]1CCSS1)NCC1CCOCC1.
What is the InChIKey of 5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide?
The InChIKey is RBIMQQDIXISQFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H25NO2S2/c16-14(15-11-12-5-8-17-9-6-12)4-2-1-3-13-7-10-18-19-13/h12-13H,1-11H2,(H,15,16)/t13-/m0/s1.
What are the key properties of 5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide?
5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide has a molecular weight of 303.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-dithiolan-3-yl]-N-(oxan-4-ylmethyl)pentanamide is sourced from PubChem (CID 96544591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).