N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide

C22H25N5O3S — CID 90012840

About N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide

N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 90012840) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
• PubChem CID: 90012840
• Molecular Formula: C22H25N5O3S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.17
• IUPAC Name: N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
• SMILES: CN1C[C@@H]2C[C@H](C1)N(S(=O)(=O)c1ccc(CNC(=O)c3ccc4nccn4c3)cc1)C2
• InChI: InChI=1S/C22H25N5O3S/c1-25-12-17-10-19(15-25)27(13-17)31(29,30)20-5-2-16(3-6-20)11-24-22(28)18-4-7-21-23-8-9-26(21)14-18/h2-9,14,17,19H,10-13,15H2,1H3,(H,24,28)/t17-,19+/m0/s1
• InChIKey: PNNZLMKZLOJXAS-PKOBYXMFSA-N
• XLogP: 1.59
• TPSA: 87.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide?

The IUPAC name of N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide (CID 90012840) is N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide.

What is the SMILES notation for N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide?

The canonical SMILES for N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide is CN1C[C@@H]2C[C@H](C1)N(S(=O)(=O)c1ccc(CNC(=O)c3ccc4nccn4c3)cc1)C2.

What is the InChIKey of N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide?

The InChIKey is PNNZLMKZLOJXAS-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-25-12-17-10-19(15-25)27(13-17)31(29,30)20-5-2-16(3-6-20)11-24-22(28)18-4-7-21-23-8-9-26(21)14-18/h2-9,14,17,19H,10-13,15H2,1H3,(H,24,28)/t17-,19+/m0/s1.

What are the key properties of N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide?

N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 90012840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).