2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole

C25H27N5S2 — CID 11363198

About 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole

2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole (PubChem CID 11363198) has the molecular formula C25H27N5S2 and a molecular weight of 461.66 g/mol. Its IUPAC name is 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole
• PubChem CID: 11363198
• Molecular Formula: C25H27N5S2
• Molecular Weight: 461.66 g/mol
• Exact Mass: 461.17
• IUPAC Name: 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole
• SMILES: Cc1nc2cc([C@]34C[C@H]3CN(CCCSc3nnc(-c5ccccc5)n3C)C4)ccc2s1
• InChI: InChI=1S/C25H27N5S2/c1-17-26-21-13-19(9-10-22(21)32-17)25-14-20(25)15-30(16-25)11-6-12-31-24-28-27-23(29(24)2)18-7-4-3-5-8-18/h3-5,7-10,13,20H,6,11-12,14-16H2,1-2H3/t20-,25+/m0/s1
• InChIKey: PNKRTTBCLUZVBM-NBGIEHNGSA-N
• XLogP: 5.16
• TPSA: 46.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole?

The IUPAC name of 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole (CID 11363198) is 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole?

The canonical SMILES for 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole is Cc1nc2cc([C@]34C[C@H]3CN(CCCSc3nnc(-c5ccccc5)n3C)C4)ccc2s1.

What is the InChIKey of 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole?

The InChIKey is PNKRTTBCLUZVBM-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H27N5S2/c1-17-26-21-13-19(9-10-22(21)32-17)25-14-20(25)15-30(16-25)11-6-12-31-24-28-27-23(29(24)2)18-7-4-3-5-8-18/h3-5,7-10,13,20H,6,11-12,14-16H2,1-2H3/t20-,25+/m0/s1.

What are the key properties of 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole?

2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole has a molecular weight of 461.66 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 11363198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).