5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide

C18H29F3N4O4S — CID 21029191

About 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide (PubChem CID 21029191) has the molecular formula C18H29F3N4O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide
• PubChem CID: 21029191
• Molecular Formula: C18H29F3N4O4S
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.19
• IUPAC Name: 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCCOCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C18H29F3N4O4S/c19-18(20,21)16(27)23-8-4-10-29-9-3-7-22-14(26)6-2-1-5-13-15-12(11-30-13)24-17(28)25-15/h12-13,15H,1-11H2,(H,22,26)(H,23,27)(H2,24,25,28)
• InChIKey: VFCVNVBMSMJHGG-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide?

The IUPAC name of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide (CID 21029191) is 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide.

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

The canonical SMILES for 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCCOCCCNC(=O)C(F)(F)F.

What is the InChIKey of 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide?

The InChIKey is VFCVNVBMSMJHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4O4S/c19-18(20,21)16(27)23-8-4-10-29-9-3-7-22-14(26)6-2-1-5-13-15-12(11-30-13)24-17(28)25-15/h12-13,15H,1-11H2,(H,22,26)(H,23,27)(H2,24,25,28).

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

5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide has a molecular weight of 454.52 g/mol, XLogP of 1.30, 13 rotatable bonds, 4 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-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide is sourced from PubChem (CID 21029191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).