N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide

C13H23N3OS2 — CID 162470683

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide
SMILESO=C(CCCCC(S)CCS)NCCc1cnc[nH]1
InChIInChI=1S/C13H23N3OS2/c17-13(4-2-1-3-12(19)6-8-18)15-7-5-11-9-14-10-16-11/h9-10,12,18-19H,1-8H2,(H,14,16)(H,15,17)
InChIKeyDQEMILACQYNNGX-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.25
Rot. Bonds10

About N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide

N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide (PubChem CID 162470683) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide
PubChem CID162470683
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide
SMILESO=C(CCCCC(S)CCS)NCCc1cnc[nH]1
InChIInChI=1S/C13H23N3OS2/c17-13(4-2-1-3-12(19)6-8-18)15-7-5-11-9-14-10-16-11/h9-10,12,18-19H,1-8H2,(H,14,16)(H,15,17)
InChIKeyDQEMILACQYNNGX-UHFFFAOYSA-N
XLogP2.25
TPSA57.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pentanamide
CID 107910201
CID 134328577
CID 134328577
6-amino-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide
CID 19065170
N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 2574
(Z)-N-[2-(1H-imidazol-5-yl)ethyl]icos-11-enamide
CID 171117231
(Z)-N-[2-(1H-imidazol-5-yl)ethyl]tetradec-9-enamide
CID 171117216
(9E,12E)-N-[2-(1H-imidazol-5-yl)ethyl]octadeca-9,12-dienamide
CID 171117223
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
(5Z,8Z,11Z,14Z,17Z)-N-[2-(1H-imidazol-5-yl)ethyl]icosa-5,8,11,14,17-pentaenamide
CID 171117235
4-(2,5-dimethylpyrrol-1-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 110205924

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide (CID 162470683) is N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide is O=C(CCCCC(S)CCS)NCCc1cnc[nH]1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide?
The InChIKey is DQEMILACQYNNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c17-13(4-2-1-3-12(19)6-8-18)15-7-5-11-9-14-10-16-11/h9-10,12,18-19H,1-8H2,(H,14,16)(H,15,17).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide?
N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide has a molecular weight of 301.48 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-6,8-bis(sulfanyl)octanamide is sourced from PubChem (CID 162470683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).