N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride

C14H27ClN4O2S3 — CID 159549070

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
SMILESCl.NCCSSCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C14H26N4O2S3.ClH/c15-5-7-22-23-8-6-16-12(19)4-2-1-3-11-13-10(9-21-11)17-14(20)18-13;/h10-11,13H,1-9,15H2,(H,16,19)(H2,17,18,20);1H
InChIKeyNNRQHZVVIQCEQD-UHFFFAOYSA-N
MW415.05 g/mol
LogP1.59
Rot. Bonds11

About N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride

N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride (PubChem CID 159549070) has the molecular formula C14H27ClN4O2S3 and a molecular weight of 415.05 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
PubChem CID159549070
Molecular FormulaC14H27ClN4O2S3
Molecular Weight415.05 g/mol
Exact Mass414.10
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
SMILESCl.NCCSSCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C14H26N4O2S3.ClH/c15-5-7-22-23-8-6-16-12(19)4-2-1-3-11-13-10(9-21-11)17-14(20)18-13;/h10-11,13H,1-9,15H2,(H,16,19)(H2,17,18,20);1H
InChIKeyNNRQHZVVIQCEQD-UHFFFAOYSA-N
XLogP1.59
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.05
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 171159758
6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-(5-aminopentyl)hexanamide;2,2,2-trifluoroacetic acid
CID 15603995
N-(3-hydrazinylpropyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123461079
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
N-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 135254925
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99713832
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pentanamide
CID 11199678
5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 142899224
5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 137334012
5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanamide
CID 118886431
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 98590439
N-(2-methylsulfonylsulfanylethyl)-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
CID 46783410

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride (CID 159549070) is N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride is Cl.NCCSSCCNC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride?
The InChIKey is NNRQHZVVIQCEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S3.ClH/c15-5-7-22-23-8-6-16-12(19)4-2-1-3-11-13-10(9-21-11)17-14(20)18-13;/h10-11,13H,1-9,15H2,(H,16,19)(H2,17,18,20);1H.
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride?
N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride has a molecular weight of 415.05 g/mol, XLogP of 1.59, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride is sourced from PubChem (CID 159549070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).