N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine

C22H25F3N4O2S — CID 71255137

About N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine

N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine (PubChem CID 71255137) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine
• PubChem CID: 71255137
• Molecular Formula: C22H25F3N4O2S
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.17
• IUPAC Name: N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine
• SMILES: NCCCNc1cc(N2CCS(O)(O)c3ccccc3C2)nc2ccc(C(F)(F)F)cc12
• InChI: InChI=1S/C22H25F3N4O2S/c23-22(24,25)16-6-7-18-17(12-16)19(27-9-3-8-26)13-21(28-18)29-10-11-32(30,31)20-5-2-1-4-15(20)14-29/h1-2,4-7,12-13,30-31H,3,8-11,14,26H2,(H,27,28)
• InChIKey: SDAZPIJUPUNSOW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 94.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine?

The IUPAC name of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine (CID 71255137) is N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine.

What is the SMILES notation for N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine?

The canonical SMILES for N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine is NCCCNc1cc(N2CCS(O)(O)c3ccccc3C2)nc2ccc(C(F)(F)F)cc12.

What is the InChIKey of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine?

The InChIKey is SDAZPIJUPUNSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2S/c23-22(24,25)16-6-7-18-17(12-16)19(27-9-3-8-26)13-21(28-18)29-10-11-32(30,31)20-5-2-1-4-15(20)14-29/h1-2,4-7,12-13,30-31H,3,8-11,14,26H2,(H,27,28).

What are the key properties of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine?

N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 466.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 71255137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).