N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid

C26H37N5O5S — CID 159426695

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid (PubChem CID 159426695) has the molecular formula C26H37N5O5S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid
• PubChem CID: 159426695
• Molecular Formula: C26H37N5O5S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid
• SMILES: O=C(N[C@@H]1CN2CCC1CC2)c1nsc2cc(N3CCN4CCCC3CCC4)ccc12.O=CO.O=CO
• InChI: InChI=1S/C24H33N5OS.2CH2O2/c30-24(25-21-16-28-11-7-17(21)8-12-28)23-20-6-5-19(15-22(20)31-26-23)29-14-13-27-9-1-3-18(29)4-2-10-27;2*2-1-3/h5-6,15,17-18,21H,1-4,7-14,16H2,(H,25,30);2*1H,(H,2,3)/t21-;;/m1../s1
• InChIKey: LQLHDZSMQLZESO-GHVWMZMZSA-N
• XLogP: 2.59
• TPSA: 126.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid?

The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid (CID 159426695) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid.

What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid?

The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid is O=C(N[C@@H]1CN2CCC1CC2)c1nsc2cc(N3CCN4CCCC3CCC4)ccc12.O=CO.O=CO.

What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid?

The InChIKey is LQLHDZSMQLZESO-GHVWMZMZSA-N. The full InChI is InChI=1S/C24H33N5OS.2CH2O2/c30-24(25-21-16-28-11-7-17(21)8-12-28)23-20-6-5-19(15-22(20)31-26-23)29-14-13-27-9-1-3-18(29)4-2-10-27;2*2-1-3/h5-6,15,17-18,21H,1-4,7-14,16H2,(H,25,30);2*1H,(H,2,3)/t21-;;/m1../s1.

What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid?

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid has a molecular weight of 531.68 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid is sourced from PubChem (CID 159426695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).