N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide

C22H25N3O3S2 — CID 58488140

About N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide

N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide (PubChem CID 58488140) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide
• PubChem CID: 58488140
• Molecular Formula: C22H25N3O3S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.13
• IUPAC Name: N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide
• SMILES: CS(=O)(=O)NC1CC2CC[C@H](C1)N2Cc1ccc(Oc2nc3ccccc3s2)cc1
• InChI: InChI=1S/C22H25N3O3S2/c1-30(26,27)24-16-12-17-8-9-18(13-16)25(17)14-15-6-10-19(11-7-15)28-22-23-20-4-2-3-5-21(20)29-22/h2-7,10-11,16-18,24H,8-9,12-14H2,1H3/t16?,17-,18?/m1/s1
• InChIKey: NHJJGTAMCHTYKG-LXPRWKDFSA-N
• XLogP: 4.13
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide?

The IUPAC name of N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide (CID 58488140) is N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide.

What is the SMILES notation for N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide?

The canonical SMILES for N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide is CS(=O)(=O)NC1CC2CC[C@H](C1)N2Cc1ccc(Oc2nc3ccccc3s2)cc1.

What is the InChIKey of N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide?

The InChIKey is NHJJGTAMCHTYKG-LXPRWKDFSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-30(26,27)24-16-12-17-8-9-18(13-16)25(17)14-15-6-10-19(11-7-15)28-22-23-20-4-2-3-5-21(20)29-22/h2-7,10-11,16-18,24H,8-9,12-14H2,1H3/t16?,17-,18?/m1/s1.

What are the key properties of N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide?

N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide has a molecular weight of 443.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide is sourced from PubChem (CID 58488140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).