(3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C21H39N3O4S — CID 149061919

IUPAC(3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCC(C)(C)NCCOCCOCCCC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C21H39N3O4S/c1-21(2,3)22-10-12-28-14-13-27-11-6-8-16(25)7-4-5-9-18-19-17(15-29-18)23-20(26)24-19/h17-19,22H,4-15H2,1-3H3,(H2,23,24,26)/t17-,18-,19-/m0/s1
InChIKeyQMAFROOIBVHYHN-FHWLQOOXSA-N
MW429.63 g/mol
LogP2.48
Rot. Bonds15

About (3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 149061919) has the molecular formula C21H39N3O4S and a molecular weight of 429.63 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID149061919
Molecular FormulaC21H39N3O4S
Molecular Weight429.63 g/mol
Exact Mass429.27
IUPAC Name(3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCC(C)(C)NCCOCCOCCCC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C21H39N3O4S/c1-21(2,3)22-10-12-28-14-13-27-11-6-8-16(25)7-4-5-9-18-19-17(15-29-18)23-20(26)24-19/h17-19,22H,4-15H2,1-3H3,(H2,23,24,26)/t17-,18-,19-/m0/s1
InChIKeyQMAFROOIBVHYHN-FHWLQOOXSA-N
XLogP2.48
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one 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

(3aS,4S,6aR)-4-[9-(2-methoxyethoxy)-5-oxononyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 158856293
4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 160527230
methyl 2-[2-[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]acetyl]amino]ethoxy]ethoxy]acetate
CID 159305319
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
tert-butyl N-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 58747046
tert-butyl N-[2-[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]ethoxy]ethyl]carbamate
CID 56647427
tert-butyl N-[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]ethyl]carbamate
CID 10600603
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
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 124786589
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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 149061919) is (3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is CC(C)(C)NCCOCCOCCCC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is QMAFROOIBVHYHN-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H39N3O4S/c1-21(2,3)22-10-12-28-14-13-27-11-6-8-16(25)7-4-5-9-18-19-17(15-29-18)23-20(26)24-19/h17-19,22H,4-15H2,1-3H3,(H2,23,24,26)/t17-,18-,19-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 429.63 g/mol, XLogP of 2.48, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[8-[2-[2-(tert-butylamino)ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 149061919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).