N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide

C12H22N4O2S2 — CID 138655599

IUPACN-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
SMILES[N-]=[N+]=NCCOCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C12H22N4O2S2/c13-16-15-7-9-18-8-6-14-12(17)4-2-1-3-11-5-10-19-20-11/h11H,1-10H2,(H,14,17)
InChIKeyJAHRTAGPWBLTQN-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.14
Rot. Bonds11

About N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide

N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 138655599) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
PubChem CID138655599
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC NameN-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
SMILES[N-]=[N+]=NCCOCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C12H22N4O2S2/c13-16-15-7-9-18-8-6-14-12(17)4-2-1-3-11-5-10-19-20-11/h11H,1-10H2,(H,14,17)
InChIKeyJAHRTAGPWBLTQN-UHFFFAOYSA-N
XLogP3.14
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

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
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
2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 165344082
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
N-[2-(2-azidoethoxy)ethyl]hexadecanamide
CID 141376233
N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide
CID 156598803
(3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide
CID 161304844
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-azidohexanamide
CID 171532583

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide (CID 138655599) is N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide is [N-]=[N+]=NCCOCCNC(=O)CCCCC1CCSS1.
What is the InChIKey of N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide?
The InChIKey is JAHRTAGPWBLTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c13-16-15-7-9-18-8-6-14-12(17)4-2-1-3-11-5-10-19-20-11/h11H,1-10H2,(H,14,17).
What are the key properties of N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide?
N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 318.47 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 138655599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).