N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide

C21H27N5OS — CID 58852191

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 58852191) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide
• PubChem CID: 58852191
• Molecular Formula: C21H27N5OS
• Molecular Weight: 397.55 g/mol
• Exact Mass: 397.19
• IUPAC Name: N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide
• SMILES: CN1C[C@@H]2C[C@H]1CN2c1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1
• InChI: InChI=1S/C21H27N5OS/c1-24-10-16-8-15(24)11-26(16)14-2-3-17-19(9-14)28-23-20(17)21(27)22-18-12-25-6-4-13(18)5-7-25/h2-3,9,13,15-16,18H,4-8,10-12H2,1H3,(H,22,27)/t15-,16-,18+/m0/s1
• InChIKey: DQWZCYLIBXHEIN-XYJFISCASA-N
• XLogP: 2.01
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.55
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide?

The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide (CID 58852191) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide?

The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide is CN1C[C@@H]2C[C@H]1CN2c1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1.

What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide?

The InChIKey is DQWZCYLIBXHEIN-XYJFISCASA-N. The full InChI is InChI=1S/C21H27N5OS/c1-24-10-16-8-15(24)11-26(16)14-2-3-17-19(9-14)28-23-20(17)21(27)22-18-12-25-6-4-13(18)5-7-25/h2-3,9,13,15-16,18H,4-8,10-12H2,1H3,(H,22,27)/t15-,16-,18+/m0/s1.

What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide?

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 397.55 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 58852191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).