N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine

C25H28N6S — CID 134422751

About N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine

N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 134422751) has the molecular formula C25H28N6S and a molecular weight of 444.61 g/mol. Its IUPAC name is N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
• PubChem CID: 134422751
• Molecular Formula: C25H28N6S
• Molecular Weight: 444.61 g/mol
• Exact Mass: 444.21
• IUPAC Name: N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
• SMILES: Cc1[nH]ncc1-c1ccc2nc(Nc3cc(CNC4CCC5CC[C@@H]4C5)ccn3)sc2c1
• InChI: InChI=1S/C25H28N6S/c1-15-20(14-28-31-15)18-5-7-22-23(12-18)32-25(29-22)30-24-11-17(8-9-26-24)13-27-21-6-3-16-2-4-19(21)10-16/h5,7-9,11-12,14,16,19,21,27H,2-4,6,10,13H2,1H3,(H,28,31)(H,26,29,30)/t16?,19-,21?/m1/s1
• InChIKey: YOPUOPAAOVMFQX-IPFXWSOASA-N
• XLogP: 5.80
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?

The IUPAC name of N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine (CID 134422751) is N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine is Cc1[nH]ncc1-c1ccc2nc(Nc3cc(CNC4CCC5CC[C@@H]4C5)ccn3)sc2c1.

What is the InChIKey of N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?

The InChIKey is YOPUOPAAOVMFQX-IPFXWSOASA-N. The full InChI is InChI=1S/C25H28N6S/c1-15-20(14-28-31-15)18-5-7-22-23(12-18)32-25(29-22)30-24-11-17(8-9-26-24)13-27-21-6-3-16-2-4-19(21)10-16/h5,7-9,11-12,14,16,19,21,27H,2-4,6,10,13H2,1H3,(H,28,31)(H,26,29,30)/t16?,19-,21?/m1/s1.

What are the key properties of N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?

N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 444.61 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 134422751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).