N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C13H23N3O4S — CID 89266487

IUPACN-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESCCCC(C(=O)NC(OC)OC)C1SCC2NC(=O)NC21
InChIInChI=1S/C13H23N3O4S/c1-4-5-7(11(17)16-13(19-2)20-3)10-9-8(6-21-10)14-12(18)15-9/h7-10,13H,4-6H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyZNMJQVDSPCQUKZ-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.26
Rot. Bonds7

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

N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 89266487) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID89266487
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC NameN-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILESCCCC(C(=O)NC(OC)OC)C1SCC2NC(=O)NC21
InChIInChI=1S/C13H23N3O4S/c1-4-5-7(11(17)16-13(19-2)20-3)10-9-8(6-21-10)14-12(18)15-9/h7-10,13H,4-6H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyZNMJQVDSPCQUKZ-UHFFFAOYSA-N
XLogP0.26
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 87805366
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
(3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134331944
(4S)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 155307750
methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate
CID 101178922
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid
CID 54190060
N-(1-methoxy-3-oxobutan-2-yl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58747035
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
(2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methyl-N-[(1S)-1-phenylethyl]pentanamide
CID 11824579
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(hexanoylamino)pentanoate
CID 87915676
4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propylbutanamide
CID 59504913

Frequently Asked Questions

What is the IUPAC name of N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 89266487) is N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is CCCC(C(=O)NC(OC)OC)C1SCC2NC(=O)NC21.
What is the InChIKey of N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is ZNMJQVDSPCQUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-4-5-7(11(17)16-13(19-2)20-3)10-9-8(6-21-10)14-12(18)15-9/h7-10,13H,4-6H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 317.41 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethoxymethyl)-2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 89266487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).