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

C20H34N6O5S — CID 170541204

IUPAC5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide
SMILESCON(CCOCCOCCn1cc(C)nn1)C(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12
InChIInChI=1S/C20H34N6O5S/c1-15-13-25(24-23-15)7-9-30-11-12-31-10-8-26(29-2)18(27)6-4-3-5-17-19-16(14-32-17)21-20(28)22-19/h13,16-17,19H,3-12,14H2,1-2H3,(H2,21,22,28)/t16-,17?,19-/m1/s1
InChIKeySZDUUPZFBOROJZ-IRQCGSAXSA-N
MW470.60 g/mol
LogP0.74
Rot. Bonds15

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

5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 170541204) has the molecular formula C20H34N6O5S and a molecular weight of 470.60 g/mol. Its IUPAC name is 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide
PubChem CID170541204
Molecular FormulaC20H34N6O5S
Molecular Weight470.60 g/mol
Exact Mass470.23
IUPAC Name5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide
SMILESCON(CCOCCOCCn1cc(C)nn1)C(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12
InChIInChI=1S/C20H34N6O5S/c1-15-13-25(24-23-15)7-9-30-11-12-31-10-8-26(29-2)18(27)6-4-3-5-17-19-16(14-32-17)21-20(28)22-19/h13,16-17,19H,3-12,14H2,1-2H3,(H2,21,22,28)/t16-,17?,19-/m1/s1
InChIKeySZDUUPZFBOROJZ-IRQCGSAXSA-N
XLogP0.74
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide with MolForge

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Related Compounds

2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid
CID 155267664
6-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(4-butan-2-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 155148460
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pentanamide
CID 138549237
(3aS,4S,6aR)-4-[9-(2-methoxyethoxy)-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 158856293
(2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid
CID 158271040
5-O-tert-butyl 1-O-[2-[2-[2-[4-[3-oxo-7-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)heptyl]triazol-1-yl]ethoxy]ethoxy]ethyl] 4-bromo-2,2-dimethylpentanedioate
CID 58481319
(3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 159809013
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 170918237
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 58481229
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide?
The IUPAC name of 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide (CID 170541204) is 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide.
What is the SMILES notation for 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide?
The canonical SMILES for 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide is CON(CCOCCOCCn1cc(C)nn1)C(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12.
What is the InChIKey of 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is SZDUUPZFBOROJZ-IRQCGSAXSA-N. The full InChI is InChI=1S/C20H34N6O5S/c1-15-13-25(24-23-15)7-9-30-11-12-31-10-8-26(29-2)18(27)6-4-3-5-17-19-16(14-32-17)21-20(28)22-19/h13,16-17,19H,3-12,14H2,1-2H3,(H2,21,22,28)/t16-,17?,19-/m1/s1.
What are the key properties of 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide?
5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 470.60 g/mol, XLogP of 0.74, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methoxy-N-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 170541204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).