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

C21H25N5O3S2 — CID 44599052

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide (PubChem CID 44599052) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide
• PubChem CID: 44599052
• Molecular Formula: C21H25N5O3S2
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.14
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide
• SMILES: N#Cc1nc2ccc(OCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2s1
• InChI: InChI=1S/C21H25N5O3S2/c22-11-19-24-14-7-6-13(10-17(14)31-19)29-9-3-8-23-18(27)5-2-1-4-16-20-15(12-30-16)25-21(28)26-20/h6-7,10,15-16,20H,1-5,8-9,12H2,(H,23,27)(H2,25,26,28)/t15-,16-,20-/m0/s1
• InChIKey: PWPXUUURJRBOKU-FTRWYGJKSA-N
• XLogP: 2.78
• TPSA: 116.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
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 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide (CID 44599052) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide.

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

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide is N#Cc1nc2ccc(OCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2s1.

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

The InChIKey is PWPXUUURJRBOKU-FTRWYGJKSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c22-11-19-24-14-7-6-13(10-17(14)31-19)29-9-3-8-23-18(27)5-2-1-4-16-20-15(12-30-16)25-21(28)26-20/h6-7,10,15-16,20H,1-5,8-9,12H2,(H,23,27)(H2,25,26,28)/t15-,16-,20-/m0/s1.

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide has a molecular weight of 459.60 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide is sourced from PubChem (CID 44599052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).