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

C18H35ClN4O6S — CID 155906791

IUPACN-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
SMILESCl.NOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C18H34N4O6S.ClH/c19-28-12-11-27-10-9-26-8-7-25-6-5-20-16(23)4-2-1-3-15-17-14(13-29-15)21-18(24)22-17;/h14-15,17H,1-13,19H2,(H,20,23)(H2,21,22,24);1H
InChIKeyFKWUYLQUQQYBAK-UHFFFAOYSA-N
MW471.02 g/mol
LogP0.19
Rot. Bonds17

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

N-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride (PubChem CID 155906791) has the molecular formula C18H35ClN4O6S and a molecular weight of 471.02 g/mol. Its IUPAC name is N-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]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-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
PubChem CID155906791
Molecular FormulaC18H35ClN4O6S
Molecular Weight471.02 g/mol
Exact Mass470.20
IUPAC NameN-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
SMILESCl.NOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C18H34N4O6S.ClH/c19-28-12-11-27-10-9-26-8-7-25-6-5-20-16(23)4-2-1-3-15-17-14(13-29-15)21-18(24)22-17;/h14-15,17H,1-13,19H2,(H,20,23)(H2,21,22,24);1H
InChIKeyFKWUYLQUQQYBAK-UHFFFAOYSA-N
XLogP0.19
TPSA133.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.02
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737225
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
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-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 124787398
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
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-[(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,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-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 51340911
5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 97359114

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]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-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride (CID 155906791) is N-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]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-[2-(2-aminooxyethoxy)ethoxy]ethoxy]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-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride is Cl.NOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of N-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride?
The InChIKey is FKWUYLQUQQYBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O6S.ClH/c19-28-12-11-27-10-9-26-8-7-25-6-5-20-16(23)4-2-1-3-15-17-14(13-29-15)21-18(24)22-17;/h14-15,17H,1-13,19H2,(H,20,23)(H2,21,22,24);1H.
What are the key properties of N-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride?
N-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride has a molecular weight of 471.02 g/mol, XLogP of 0.19, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride is sourced from PubChem (CID 155906791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).