N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

C23H32F3N5O3S — CID 146568995

About N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (PubChem CID 146568995) has the molecular formula C23H32F3N5O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide.

Molecular Properties

• Compound Name: N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
• PubChem CID: 146568995
• Molecular Formula: C23H32F3N5O3S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.22
• IUPAC Name: N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
• SMILES: Nc1cc(NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H32F3N5O3S/c24-23(25,26)14-10-15(27)12-16(11-14)29-20(33)8-2-1-5-9-28-19(32)7-4-3-6-18-21-17(13-35-18)30-22(34)31-21/h10-12,17-18,21H,1-9,13,27H2,(H,28,32)(H,29,33)(H2,30,31,34)
• InChIKey: IJMQMWHEYGEAIN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 125.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The IUPAC name of N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (CID 146568995) is N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide.

What is the SMILES notation for N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The canonical SMILES for N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is Nc1cc(NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The InChIKey is IJMQMWHEYGEAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5O3S/c24-23(25,26)14-10-15(27)12-16(11-14)29-20(33)8-2-1-5-9-28-19(32)7-4-3-6-18-21-17(13-35-18)30-22(34)31-21/h10-12,17-18,21H,1-9,13,27H2,(H,28,32)(H,29,33)(H2,30,31,34).

What are the key properties of N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide has a molecular weight of 515.60 g/mol, XLogP of 3.63, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-5-(trifluoromethyl)phenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is sourced from PubChem (CID 146568995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).