N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide

C21H28IN5OS — CID 163841433

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide (PubChem CID 163841433) has the molecular formula C21H28IN5OS and a molecular weight of 525.46 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide
• PubChem CID: 163841433
• Molecular Formula: C21H28IN5OS
• Molecular Weight: 525.46 g/mol
• Exact Mass: 525.11
• IUPAC Name: N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide
• SMILES: CN1C[C@@H](I)C[C@H]1CNc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1
• InChI: InChI=1S/C21H28IN5OS/c1-26-11-14(22)8-16(26)10-23-15-2-3-17-19(9-15)29-25-20(17)21(28)24-18-12-27-6-4-13(18)5-7-27/h2-3,9,13-14,16,18,23H,4-8,10-12H2,1H3,(H,24,28)/t14-,16-,18+/m0/s1
• InChIKey: OMIPQQSQSCPTDE-QILLFSRXSA-N
• XLogP: 3.04
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide?

The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide (CID 163841433) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide?

The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide is CN1C[C@@H](I)C[C@H]1CNc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1.

What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide?

The InChIKey is OMIPQQSQSCPTDE-QILLFSRXSA-N. The full InChI is InChI=1S/C21H28IN5OS/c1-26-11-14(22)8-16(26)10-23-15-2-3-17-19(9-15)29-25-20(17)21(28)24-18-12-27-6-4-13(18)5-7-27/h2-3,9,13-14,16,18,23H,4-8,10-12H2,1H3,(H,24,28)/t14-,16-,18+/m0/s1.

What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide?

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide has a molecular weight of 525.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 163841433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).