N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C17H28N6O3S — CID 89133004

About N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 89133004) has the molecular formula C17H28N6O3S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 89133004
• Molecular Formula: C17H28N6O3S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.19
• IUPAC Name: N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: CC(C)(CO)n1cc(CNC(=O)CCCCC2SCC3NC(=O)NC32)nn1
• InChI: InChI=1S/C17H28N6O3S/c1-17(2,10-24)23-8-11(21-22-23)7-18-14(25)6-4-3-5-13-15-12(9-27-13)19-16(26)20-15/h8,12-13,15,24H,3-7,9-10H2,1-2H3,(H,18,25)(H2,19,20,26)
• InChIKey: QIFVLTVRLVSRAY-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 121.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 89133004) is N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is CC(C)(CO)n1cc(CNC(=O)CCCCC2SCC3NC(=O)NC32)nn1.

What is the InChIKey of N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is QIFVLTVRLVSRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3S/c1-17(2,10-24)23-8-11(21-22-23)7-18-14(25)6-4-3-5-13-15-12(9-27-13)19-16(26)20-15/h8,12-13,15,24H,3-7,9-10H2,1-2H3,(H,18,25)(H2,19,20,26).

What are the key properties of N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 396.52 g/mol, XLogP of 0.35, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]methyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 89133004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).