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

C23H35N3O4S — CID 88945793

IUPAC5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide
SMILESCCCc1ccc(OCCOCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1
InChIInChI=1S/C23H35N3O4S/c1-2-5-17-8-10-18(11-9-17)30-15-14-29-13-12-24-21(27)7-4-3-6-20-22-19(16-31-20)25-23(28)26-22/h8-11,19-20,22H,2-7,12-16H2,1H3,(H,24,27)(H2,25,26,28)
InChIKeyCIBPFFUQYHWUCI-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.88
Rot. Bonds14

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

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide (PubChem CID 88945793) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide
PubChem CID88945793
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide
SMILESCCCc1ccc(OCCOCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1
InChIInChI=1S/C23H35N3O4S/c1-2-5-17-8-10-18(11-9-17)30-15-14-29-13-12-24-21(27)7-4-3-6-20-22-19(16-31-20)25-23(28)26-22/h8-11,19-20,22H,2-7,12-16H2,1H3,(H,24,27)(H2,25,26,28)
InChIKeyCIBPFFUQYHWUCI-UHFFFAOYSA-N
XLogP2.88
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide
CID 162013124
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]pentanamide
CID 98590386
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 170360280
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(4-chlorophenoxy)ethyl]pentanamide
CID 34409656
N-[2-[2-[2-[2-[3-[[4-(hydroxymethyl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 89115448
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
N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 51340998

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide?
The IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide (CID 88945793) is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide.
What is the SMILES notation for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide?
The canonical SMILES for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide is CCCc1ccc(OCCOCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1.
What is the InChIKey of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide?
The InChIKey is CIBPFFUQYHWUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-2-5-17-8-10-18(11-9-17)30-15-14-29-13-12-24-21(27)7-4-3-6-20-22-19(16-31-20)25-23(28)26-22/h8-11,19-20,22H,2-7,12-16H2,1H3,(H,24,27)(H2,25,26,28).
What are the key properties of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide?
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide has a molecular weight of 449.62 g/mol, XLogP of 2.88, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide is sourced from PubChem (CID 88945793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).