N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide

C29H39FN6O2S — CID 58812850

About N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide

N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide (PubChem CID 58812850) has the molecular formula C29H39FN6O2S and a molecular weight of 554.74 g/mol. Its IUPAC name is N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 58812850
• Molecular Formula: C29H39FN6O2S
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.28
• IUPAC Name: N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide
• SMILES: CC(C)(C)[C@H](c1nc(-c2cc(N)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)N1CCS(=O)CC1
• InChI: InChI=1S/C29H39FN6O2S/c1-29(2,3)26(36(13-7-12-31)28(37)34-14-16-39(38)17-15-34)27-33-25(23-18-22(32)10-11-24(23)30)20-35(27)19-21-8-5-4-6-9-21/h4-6,8-11,18,20,26H,7,12-17,19,31-32H2,1-3H3/t26-/m0/s1
• InChIKey: GYNJJNFKHLDSAA-SANMLTNESA-N
• XLogP: 4.24
• TPSA: 110.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide (CID 58812850) is N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide is CC(C)(C)[C@H](c1nc(-c2cc(N)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)N1CCS(=O)CC1.

What is the InChIKey of N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide?

The InChIKey is GYNJJNFKHLDSAA-SANMLTNESA-N. The full InChI is InChI=1S/C29H39FN6O2S/c1-29(2,3)26(36(13-7-12-31)28(37)34-14-16-39(38)17-15-34)27-33-25(23-18-22(32)10-11-24(23)30)20-35(27)19-21-8-5-4-6-9-21/h4-6,8-11,18,20,26H,7,12-17,19,31-32H2,1-3H3/t26-/m0/s1.

What are the key properties of N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide?

N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide has a molecular weight of 554.74 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 58812850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).