5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide

C19H35N3O8S — CID 176995551

About 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide

5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide (PubChem CID 176995551) has the molecular formula C19H35N3O8S and a molecular weight of 465.57 g/mol. Its IUPAC name is 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide
• PubChem CID: 176995551
• Molecular Formula: C19H35N3O8S
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.21
• IUPAC Name: 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide
• SMILES: O=C(CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NCCCOC(OCC(O)CO)[C@@H](O)CO
• InChI: InChI=1S/C19H35N3O8S/c23-8-12(25)10-30-18(14(26)9-24)29-7-3-6-20-16(27)5-2-1-4-15-17-13(11-31-15)21-19(28)22-17/h12-15,17-18,23-26H,1-11H2,(H,20,27)(H2,21,22,28)/t12?,13-,14-,15?,17-,18?/m0/s1
• InChIKey: FZFWLXMZJRNNLY-LEARXVJESA-N
• XLogP: -1.72
• TPSA: 169.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide?

The IUPAC name of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide (CID 176995551) is 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide.

What is the SMILES notation for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide?

The canonical SMILES for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide is O=C(CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NCCCOC(OCC(O)CO)[C@@H](O)CO.

What is the InChIKey of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide?

The InChIKey is FZFWLXMZJRNNLY-LEARXVJESA-N. The full InChI is InChI=1S/C19H35N3O8S/c23-8-12(25)10-30-18(14(26)9-24)29-7-3-6-20-16(27)5-2-1-4-15-17-13(11-31-15)21-19(28)22-17/h12-15,17-18,23-26H,1-11H2,(H,20,27)(H2,21,22,28)/t12?,13-,14-,15?,17-,18?/m0/s1.

What are the key properties of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide?

5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide has a molecular weight of 465.57 g/mol, XLogP of -1.72, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2S)-1-(2,3-dihydroxypropoxy)-2,3-dihydroxypropoxy]propyl]pentanamide is sourced from PubChem (CID 176995551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).